Molecule SMILES: CC12CC(O1)C=C2C=O
Rotational constants A, B, C (GHz): 2.89774, 1.56436, 1.20095
Dipole moment mu (Debye): 3.0834
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1040.1362
Zero-point vibrational energy (Hartree): 0.135055
Internal energy at 0 K (Hartree): -421.799554
Internal energy at 298.15 K (Hartree): -421.791716
Enthalpy at 298.15 K (Hartree): -421.790772
Free energy at 298.15 K (Hartree): -421.831863
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1719.8816872721
Atomization energy at 298.15 K (kcal/mol): -1730.073060941
Atomization enthalpy at 298.15 K (kcal/mol): -1739.555976949
Atomization free energy at 298.15 K (kcal/mol): -1604.015915476