Molecule SMILES: ON=C1C2OC2C1O
Rotational constants A, B, C (GHz): 3.6665, 1.83575, 1.38109
Dipole moment mu (Debye): 1.7223
Isotropic polarizability alpha (Bohr^3): 58
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 851.0046
Zero-point vibrational energy (Hartree): 0.09414
Internal energy at 0 K (Hartree): -435.632781
Internal energy at 298.15 K (Hartree): -435.625711
Enthalpy at 298.15 K (Hartree): -435.624767
Free energy at 298.15 K (Hartree): -435.664142
Heat capacity at 298.15 K (cal/mol K): 26.354
Atomization energy at 0 K (kcal/mol): -1234.1407755701
Atomization energy at 298.15 K (kcal/mol): -1241.257982648
Atomization enthalpy at 298.15 K (kcal/mol): -1248.369542145
Atomization free energy at 298.15 K (kcal/mol): -1146.299555714