Molecule SMILES: O=C1CC2CC1C=C2
Rotational constants A, B, C (GHz): 3.64644, 2.20972, 1.9964
Dipole moment mu (Debye): 2.8437
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 742.7815
Zero-point vibrational energy (Hartree): 0.133368
Internal energy at 0 K (Hartree): -346.632353
Internal energy at 298.15 K (Hartree): -346.626467
Enthalpy at 298.15 K (Hartree): -346.625523
Free energy at 298.15 K (Hartree): -346.662117
Heat capacity at 298.15 K (cal/mol K): 24.38
Atomization energy at 0 K (kcal/mol): -1655.4854586741
Atomization energy at 298.15 K (kcal/mol): -1666.0131771671
Atomization enthalpy at 298.15 K (kcal/mol): -1674.903724679
Atomization free energy at 298.15 K (kcal/mol): -1547.40581855