Molecule SMILES: O=C1C2C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.71001, 2.00133, 1.82536
Dipole moment mu (Debye): 2.8674
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 823.674
Zero-point vibrational energy (Hartree): 0.115059
Internal energy at 0 K (Hartree): -420.634643
Internal energy at 298.15 K (Hartree): -420.628627
Enthalpy at 298.15 K (Hartree): -420.627683
Free energy at 298.15 K (Hartree): -420.664789
Heat capacity at 298.15 K (cal/mol K): 25.226
Atomization energy at 0 K (kcal/mol): -1616.741170487
Atomization energy at 298.15 K (kcal/mol): -1626.2987600661
Atomization enthalpy at 298.15 K (kcal/mol): -1634.595684064
Atomization free energy at 298.15 K (kcal/mol): -1512.889058496