Molecule SMILES: CC12C3C=CC1C(=O)C23
Rotational constants A, B, C (GHz): 2.34702, 1.95109, 1.47779
Dipole moment mu (Debye): 3.5304
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 952.9607
Zero-point vibrational energy (Hartree): 0.136518
Internal energy at 0 K (Hartree): -384.688696
Internal energy at 298.15 K (Hartree): -384.68144
Enthalpy at 298.15 K (Hartree): -384.680496
Free energy at 298.15 K (Hartree): -384.72012
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1786.9931473131
Atomization energy at 298.15 K (kcal/mol): -1797.5503587291
Atomization enthalpy at 298.15 K (kcal/mol): -1807.033274737
Atomization free energy at 298.15 K (kcal/mol): -1670.8280537241