Molecule SMILES: O=C1C=CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.61246, 1.8645, 1.2379
Dipole moment mu (Debye): 5.0024
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.1418
Electronic spatial extent r2 (Bohr^2): 946.4943
Zero-point vibrational energy (Hartree): 0.089192
Internal energy at 0 K (Hartree): -456.568915
Internal energy at 298.15 K (Hartree): -456.561915
Enthalpy at 298.15 K (Hartree): -456.560971
Free energy at 298.15 K (Hartree): -456.600743
Heat capacity at 298.15 K (cal/mol K): 26.114
Atomization energy at 0 K (kcal/mol): -1439.1630260861
Atomization energy at 298.15 K (kcal/mol): -1446.325413812
Atomization enthalpy at 298.15 K (kcal/mol): -1453.4363458
Atomization free energy at 298.15 K (kcal/mol): -1349.481322333