Molecule SMILES: CC12CC3CC(C)(O1)C23
Rotational constants A, B, C (GHz): 2.65934, 1.81418, 1.32713
Dipole moment mu (Debye): 1.4874
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1047.961
Zero-point vibrational energy (Hartree): 0.181975
Internal energy at 0 K (Hartree): -387.064133
Internal energy at 298.15 K (Hartree): -387.055982
Enthalpy at 298.15 K (Hartree): -387.055037
Free energy at 298.15 K (Hartree): -387.096039
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -2021.8980039181
Atomization energy at 298.15 K (kcal/mol): -2035.4478057551
Atomization enthalpy at 298.15 K (kcal/mol): -2047.302078274
Atomization free energy at 298.15 K (kcal/mol): -1879.2934461231