Molecule SMILES: OC1CCC=CC1C=O
Rotational constants A, B, C (GHz): 2.79218, 1.36084, 1.09303
Dipole moment mu (Debye): 2.9941
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1146.9224
Zero-point vibrational energy (Hartree): 0.159411
Internal energy at 0 K (Hartree): -423.049695
Internal energy at 298.15 K (Hartree): -423.041122
Enthalpy at 298.15 K (Hartree): -423.040178
Free energy at 298.15 K (Hartree): -423.08305
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1876.5047961271
Atomization energy at 298.15 K (kcal/mol): -1888.012056169
Atomization enthalpy at 298.15 K (kcal/mol): -1898.680964187
Atomization free energy at 298.15 K (kcal/mol): -1747.924436973