Molecule SMILES: OC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.81978, 2.01941, 1.79481
Dipole moment mu (Debye): 2.1876
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 755.2202
Zero-point vibrational energy (Hartree): 0.107838
Internal energy at 0 K (Hartree): -382.520986
Internal energy at 298.15 K (Hartree): -382.514719
Enthalpy at 298.15 K (Hartree): -382.513775
Free energy at 298.15 K (Hartree): -382.551124
Heat capacity at 298.15 K (cal/mol K): 24.973
Atomization energy at 0 K (kcal/mol): -1449.2684310221
Atomization energy at 298.15 K (kcal/mol): -1457.779335589
Atomization enthalpy at 298.15 K (kcal/mol): -1465.483891091
Atomization free energy at 298.15 K (kcal/mol): -1354.538417364