Molecule SMILES: O=CC1CCC(C=O)=C1
Rotational constants A, B, C (GHz): 4.03335, 0.88937, 0.78926
Dipole moment mu (Debye): 1.2787
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.074
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1405.3882
Zero-point vibrational energy (Hartree): 0.135068
Internal energy at 0 K (Hartree): -421.862418
Internal energy at 298.15 K (Hartree): -421.853785
Enthalpy at 298.15 K (Hartree): -421.852841
Free energy at 298.15 K (Hartree): -421.896984
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1759.3294130481
Atomization energy at 298.15 K (kcal/mol): -1769.0219170621
Atomization enthalpy at 298.15 K (kcal/mol): -1778.50483307
Atomization free energy at 298.15 K (kcal/mol): -1644.8799290651