Molecule SMILES: O=C1C2C=CC11COC21
Rotational constants A, B, C (GHz): 2.65595, 2.05689, 1.68419
Dipole moment mu (Debye): 3.0206
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 845.1326
Zero-point vibrational energy (Hartree): 0.113245
Internal energy at 0 K (Hartree): -420.547505
Internal energy at 298.15 K (Hartree): -420.541054
Enthalpy at 298.15 K (Hartree): -420.540109
Free energy at 298.15 K (Hartree): -420.578065
Heat capacity at 298.15 K (cal/mol K): 26.198
Atomization energy at 0 K (kcal/mol): -1562.0612912451
Atomization energy at 298.15 K (kcal/mol): -1571.3459144091
Atomization enthalpy at 298.15 K (kcal/mol): -1579.642210898
Atomization free energy at 298.15 K (kcal/mol): -1458.46896798