Molecule SMILES: OC1CC1C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.87832, 0.98144, 0.91447
Dipole moment mu (Debye): 3.2287
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1340.9061
Zero-point vibrational energy (Hartree): 0.158841
Internal energy at 0 K (Hartree): -423.022066
Internal energy at 298.15 K (Hartree): -423.013463
Enthalpy at 298.15 K (Hartree): -423.012519
Free energy at 298.15 K (Hartree): -423.055944
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1859.1673499661
Atomization energy at 298.15 K (kcal/mol): -1870.655784738
Atomization enthalpy at 298.15 K (kcal/mol): -1881.324692756
Atomization free energy at 298.15 K (kcal/mol): -1730.915178019