Molecule SMILES: OC1C2C=CC1C2C=O
Rotational constants A, B, C (GHz): 2.97238, 1.44526, 1.22493
Dipole moment mu (Debye): 3.4939
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1039.0931
Zero-point vibrational energy (Hartree): 0.136025
Internal energy at 0 K (Hartree): -421.79419
Internal energy at 298.15 K (Hartree): -421.786682
Enthalpy at 298.15 K (Hartree): -421.785738
Free energy at 298.15 K (Hartree): -421.826275
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1716.5157289961
Atomization energy at 298.15 K (kcal/mol): -1726.9141806351
Atomization enthalpy at 298.15 K (kcal/mol): -1736.397096643
Atomization free energy at 298.15 K (kcal/mol): -1600.5093951841