Molecule SMILES: CC12CC(C1)(O2)C=O
Rotational constants A, B, C (GHz): 5.72256, 1.35489, 1.33545
Dipole moment mu (Debye): 2.7311
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 958.6052
Zero-point vibrational energy (Hartree): 0.127922
Internal energy at 0 K (Hartree): -383.686205
Internal energy at 298.15 K (Hartree): -383.678417
Enthalpy at 298.15 K (Hartree): -383.677473
Free energy at 298.15 K (Hartree): -383.718889
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1552.602220579
Atomization energy at 298.15 K (kcal/mol): -1561.9357894451
Atomization enthalpy at 298.15 K (kcal/mol): -1570.826336957
Atomization free energy at 298.15 K (kcal/mol): -1446.098883063