Molecule SMILES: O=CC1CCC=C1C=O
Rotational constants A, B, C (GHz): 2.14125, 1.56393, 1.02796
Dipole moment mu (Debye): 3.557
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1158.188
Zero-point vibrational energy (Hartree): 0.135228
Internal energy at 0 K (Hartree): -421.865469
Internal energy at 298.15 K (Hartree): -421.856981
Enthalpy at 298.15 K (Hartree): -421.856037
Free energy at 298.15 K (Hartree): -421.89952
Heat capacity at 298.15 K (cal/mol K): 30.257
Atomization energy at 0 K (kcal/mol): -1761.2439430071
Atomization energy at 298.15 K (kcal/mol): -1771.0274358261
Atomization enthalpy at 298.15 K (kcal/mol): -1780.510351834
Atomization free energy at 298.15 K (kcal/mol): -1646.471291889