Supplementary Material

Additional details on the rotations of the HXY and HX wave functions. The derivation of the integration formulas for HXY and HX. An electron-proton basis sets combination assessment. The even-tempered basis set for the symmetry-enforced calculations. Tests of the rotational formula numerical integration grid. The molecular geometries employed. The proton-binding energies and rotational transition energies computed for each molecule. The multiple linear regression parameters and scaling factors for each molecule. An alternative scaled Ro-DFT model with system-independent parameters. Additional references