Molecule SMILES: OC1C=C2COC2C1=O
Rotational constants A, B, C (GHz): 3.32459, 1.47484, 1.12524
Dipole moment mu (Debye): 2.7436
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1034.4285
Zero-point vibrational energy (Hartree): 0.112173
Internal energy at 0 K (Hartree): -457.725781
Internal energy at 298.15 K (Hartree): -457.718314
Enthalpy at 298.15 K (Hartree): -457.71737
Free energy at 298.15 K (Hartree): -457.757791
Heat capacity at 298.15 K (cal/mol K): 28.261
Atomization energy at 0 K (kcal/mol): -1537.2552329661
Atomization energy at 298.15 K (kcal/mol): -1545.9016794771
Atomization enthalpy at 298.15 K (kcal/mol): -1554.1986034751
Atomization free energy at 298.15 K (kcal/mol): -1434.3167740791