Molecule SMILES: CC1CC(=O)C1CC=O
Rotational constants A, B, C (GHz): 2.58289, 1.0875, 0.85061
Dipole moment mu (Debye): 4.1075
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1373.0566
Zero-point vibrational energy (Hartree): 0.15649
Internal energy at 0 K (Hartree): -423.046805
Internal energy at 298.15 K (Hartree): -423.037275
Enthalpy at 298.15 K (Hartree): -423.03633
Free energy at 298.15 K (Hartree): -423.082304
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -1874.6912951171
Atomization energy at 298.15 K (kcal/mol): -1885.5980290461
Atomization enthalpy at 298.15 K (kcal/mol): -1896.2663095551
Atomization free energy at 298.15 K (kcal/mol): -1747.4563152591