Molecule SMILES: OC1CC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.89214, 1.466, 1.10809
Dipole moment mu (Debye): 2.9209
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1114.2688
Zero-point vibrational energy (Hartree): 0.160519
Internal energy at 0 K (Hartree): -423.043839
Internal energy at 298.15 K (Hartree): -423.03595
Enthalpy at 298.15 K (Hartree): -423.035006
Free energy at 298.15 K (Hartree): -423.076473
Heat capacity at 298.15 K (cal/mol K): 30.82
Atomization energy at 0 K (kcal/mol): -1872.8301034231
Atomization energy at 298.15 K (kcal/mol): -1884.7665796211
Atomization enthalpy at 298.15 K (kcal/mol): -1895.435487639
Atomization free energy at 298.15 K (kcal/mol): -1743.7973102801