Molecule SMILES: O=C1C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.96148, 2.42, 2.22632
Dipole moment mu (Debye): 2.7441
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 733.3819
Zero-point vibrational energy (Hartree): 0.133385
Internal energy at 0 K (Hartree): -346.630064
Internal energy at 298.15 K (Hartree): -346.623973
Enthalpy at 298.15 K (Hartree): -346.623029
Free energy at 298.15 K (Hartree): -346.660032
Heat capacity at 298.15 K (cal/mol K): 24.638
Atomization energy at 0 K (kcal/mol): -1654.049090573
Atomization energy at 298.15 K (kcal/mol): -1664.448169721
Atomization enthalpy at 298.15 K (kcal/mol): -1673.3387172329
Atomization free energy at 298.15 K (kcal/mol): -1546.0974622851