Molecule SMILES: ON=C1CC2OC1C=C2
Rotational constants A, B, C (GHz): 3.63079, 1.33847, 1.25704
Dipole moment mu (Debye): 1.5499
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1020.9068
Zero-point vibrational energy (Hartree): 0.125648
Internal energy at 0 K (Hartree): -437.835825
Internal energy at 298.15 K (Hartree): -437.828859
Enthalpy at 298.15 K (Hartree): -437.827915
Free energy at 298.15 K (Hartree): -437.867153
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1594.037894867
Atomization energy at 298.15 K (kcal/mol): -1603.8872761311
Atomization enthalpy at 298.15 K (kcal/mol): -1612.777196134
Atomization free energy at 298.15 K (kcal/mol): -1483.933910709