Molecule SMILES: CCC12CC(C=O)C1O2
Rotational constants A, B, C (GHz): 4.89236, 0.86221, 0.8306
Dipole moment mu (Debye): 3.6253
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1433.9359
Zero-point vibrational energy (Hartree): 0.157034
Internal energy at 0 K (Hartree): -423.003624
Internal energy at 298.15 K (Hartree): -422.994511
Enthalpy at 298.15 K (Hartree): -422.993567
Free energy at 298.15 K (Hartree): -423.038145
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1847.5948289881
Atomization energy at 298.15 K (kcal/mol): -1858.7632341701
Atomization enthalpy at 298.15 K (kcal/mol): -1869.432142188
Atomization free energy at 298.15 K (kcal/mol): -1719.7461453281