Molecule SMILES: CC12CC(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.61378, 1.41623, 1.1431
Dipole moment mu (Debye): 1.435
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1126.4982
Zero-point vibrational energy (Hartree): 0.157613
Internal energy at 0 K (Hartree): -423.022038
Internal energy at 298.15 K (Hartree): -423.013117
Enthalpy at 298.15 K (Hartree): -423.012173
Free energy at 298.15 K (Hartree): -423.055725
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -1859.1497797141
Atomization energy at 298.15 K (kcal/mol): -1870.4386666241
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1075746421
Atomization free energy at 298.15 K (kcal/mol): -1730.777753548