Data for: Using the molecular rotational motion concept within the framework of the "structure-property" problem to predict the volume expansion coefficients of liquids

1) To calculate the average volume expansion coefficient reference data of liquid densities in the range of 20–50 °C were used, and the entropy was calculated for the middle of the specified interval (35 °C).

2) Calculations of the moments of inertia were made as follows. Initially, for a conformer (if a conformational isomerism was possible for the compound) with minimal energy, a nonempirical calculation of optimized atomic coordinates was performed using the GAMESS software package (ver. 2018-R1-pgi-mkl, the Hartree-Fock method, basis 6-31G*), which was then used to calculate moments of inertia in the program "Moments of inertia" written specially for this purpose. The correctness of the results obtained was verified (for those compounds for which it was possible) by comparison with the database of computational chemistry and comparative tests of the National Institute of Standards and Technology (NIST).

1) 为计算20至50°C范围内液体密度的平均体积膨胀系数参考数据，选取了该温度区间的中值（35°C）进行熵的计算。
2) 惯量矩的计算过程如下。首先，对于具有最小能量的构象（如果化合物可能存在构象异构体），使用GAMESS软件包（版本2018-R1-pgi-mkl，哈特里-福克方法，基组6-31G*）进行了非经验性的优化原子坐标计算，随后利用此计算结果在专门为此目的编写的程序“惯量矩”中计算惯量矩。通过与计算化学数据库的对比以及与美国国家标准与技术研究院（NIST）的对比测试，验证了所得结果的正确性（对于可能的化合物而言）。