Molecule SMILES: O=CC1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 3.3586, 1.1679, 0.95398
Dipole moment mu (Debye): 2.2582
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1197.3768
Zero-point vibrational energy (Hartree): 0.135966
Internal energy at 0 K (Hartree): -421.854405
Internal energy at 298.15 K (Hartree): -421.846531
Enthalpy at 298.15 K (Hartree): -421.845587
Free energy at 298.15 K (Hartree): -421.887471
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1754.301183431
Atomization energy at 298.15 K (kcal/mol): -1764.469966776
Atomization enthalpy at 298.15 K (kcal/mol): -1773.952882784
Atomization free energy at 298.15 K (kcal/mol): -1638.9104359481