Molecule SMILES: ON=C1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.5867, 1.67208, 1.6294
Dipole moment mu (Debye): 1.5774
Isotropic polarizability alpha (Bohr^3): 61.7
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 807.0742
Zero-point vibrational energy (Hartree): 0.0953
Internal energy at 0 K (Hartree): -398.487937
Internal energy at 298.15 K (Hartree): -398.481581
Enthalpy at 298.15 K (Hartree): -398.480637
Free energy at 298.15 K (Hartree): -398.518384
Heat capacity at 298.15 K (cal/mol K): 24.595
Atomization energy at 0 K (kcal/mol): -1279.925714737
Atomization energy at 298.15 K (kcal/mol): -1287.49159075
Atomization enthalpy at 298.15 K (kcal/mol): -1294.603150247
Atomization free energy at 298.15 K (kcal/mol): -1191.766975327