Supplementary Material 2

Supplementary Material 2 (.zip file) contains 1) Machine-readable experimental and first-principles calculated data from Tables 1 to 5 in the ThermoML format (.xml file). 2) Gaussian 16 output files (.log files) containing the molecular parameters, vibrational frequencies, and potential energy profiles of the internal rotations. 3) Raw data for the crystal structure identification by the x-ray diffraction (.asc files) and analysis reports for these (.pdf files).