Molecule SMILES: O=CC1=CC2OC1C2=O
Rotational constants A, B, C (GHz): 3.16726, 1.32454, 1.17434
Dipole moment mu (Debye): 3.3238
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0839
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1030.6351
Zero-point vibrational energy (Hartree): 0.088254
Internal energy at 0 K (Hartree): -456.540081
Internal energy at 298.15 K (Hartree): -456.532962
Enthalpy at 298.15 K (Hartree): -456.532018
Free energy at 298.15 K (Hartree): -456.572158
Heat capacity at 298.15 K (cal/mol K): 26.18
Atomization energy at 0 K (kcal/mol): -1421.0694315801
Atomization energy at 298.15 K (kcal/mol): -1428.157145735
Atomization enthalpy at 298.15 K (kcal/mol): -1435.268077723
Atomization free energy at 298.15 K (kcal/mol): -1331.543977568