Molecule SMILES: O=CC1CC=CC1C=O
Rotational constants A, B, C (GHz): 2.51949, 1.53197, 1.18168
Dipole moment mu (Debye): 4.2415
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1070.9615
Zero-point vibrational energy (Hartree): 0.134713
Internal energy at 0 K (Hartree): -421.849883
Internal energy at 298.15 K (Hartree): -421.841548
Enthalpy at 298.15 K (Hartree): -421.840603
Free energy at 298.15 K (Hartree): -421.883549
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1751.463587733
Atomization energy at 298.15 K (kcal/mol): -1761.343089429
Atomization enthalpy at 298.15 K (kcal/mol): -1770.825377928
Atomization free energy at 298.15 K (kcal/mol): -1636.4493456501