Reference data for N,N-diethylacetyloxyamine and its water complexes (rotational spectroscopy and quantum mechanical modelling)

This dataset contains the computational and spectroscopic data supporting the investigation of the rotational spectrum and progressive hydration of N,N-diethylacetyloxyamine (DEAcA). The conformational space of the isolated monomer is characterized by quantum-chemical calculations, while the microsolvation process is explored through the mono-, di-, tri-, and tetra-hydrated complexes discussed in the article. The dataset includes the fitting files associated with the experimental rotational analyses, together with the computational results for the monomer and the water complexes. For the species effectively discussed in the article, optimized structures and spectroscopic parameters are provided at the MP2/aug-cc-pVTZ level of theory, while the B3LYP-D3(BJ)/def2-TZVP calculations are provided for the conformational study of the water complexes. The experimental data comprise the assigned rotational transitions and the corresponding fitting files obtained with Watson's S-reduction Hamiltonian in the I-r or III-l representation. Overall, the dataset provides the complete computational and spectroscopic material underlying the structural characterization of DEAcA and its hydrated clusters.