Molecule SMILES: OC1(CC1CC=O)C=O
Rotational constants A, B, C (GHz): 4.43825, 0.74312, 0.73307
Dipole moment mu (Debye): 2.1625
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1532.8612
Zero-point vibrational energy (Hartree): 0.132363
Internal energy at 0 K (Hartree): -458.966912
Internal energy at 298.15 K (Hartree): -458.957541
Enthalpy at 298.15 K (Hartree): -458.956597
Free energy at 298.15 K (Hartree): -459.002205
Heat capacity at 298.15 K (cal/mol K): 33.197
Atomization energy at 0 K (kcal/mol): -1688.2244857311
Atomization energy at 298.15 K (kcal/mol): -1697.453260594
Atomization enthalpy at 298.15 K (kcal/mol): -1706.936176602
Atomization free energy at 298.15 K (kcal/mol): -1573.9751771191