Molecule SMILES: CC1(O)C=CCC1C=O
Rotational constants A, B, C (GHz): 2.18091, 1.56502, 1.17295
Dipole moment mu (Debye): 3.4344
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1118.2548
Zero-point vibrational energy (Hartree): 0.156991
Internal energy at 0 K (Hartree): -423.044704
Internal energy at 298.15 K (Hartree): -423.035453
Enthalpy at 298.15 K (Hartree): -423.034509
Free energy at 298.15 K (Hartree): -423.07894
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1873.3728987081
Atomization energy at 298.15 K (kcal/mol): -1884.4547076481
Atomization enthalpy at 298.15 K (kcal/mol): -1895.123615666
Atomization free energy at 298.15 K (kcal/mol): -1745.3453749831