Molecule SMILES: OC1C=CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.36208, 1.86799, 1.51197
Dipole moment mu (Debye): 1.9822
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 912.8798
Zero-point vibrational energy (Hartree): 0.112875
Internal energy at 0 K (Hartree): -457.746813
Internal energy at 298.15 K (Hartree): -457.739605
Enthalpy at 298.15 K (Hartree): -457.738661
Free energy at 298.15 K (Hartree): -457.778437
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1550.4530022541
Atomization energy at 298.15 K (kcal/mol): -1559.261973596
Atomization enthalpy at 298.15 K (kcal/mol): -1567.558897594
Atomization free energy at 298.15 K (kcal/mol): -1447.272324893