Molecule SMILES: CC12CC(CC1)(O2)C=O
Rotational constants A, B, C (GHz): 3.71633, 1.23416, 1.09775
Dipole moment mu (Debye): 2.9503
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1150.5575
Zero-point vibrational energy (Hartree): 0.158215
Internal energy at 0 K (Hartree): -423.026402
Internal energy at 298.15 K (Hartree): -423.018002
Enthalpy at 298.15 K (Hartree): -423.017057
Free energy at 298.15 K (Hartree): -423.059409
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1861.8882289901
Atomization energy at 298.15 K (kcal/mol): -1873.5040480891
Atomization enthalpy at 298.15 K (kcal/mol): -1884.1723285981
Atomization free energy at 298.15 K (kcal/mol): -1733.0894967041