Molecule SMILES: ON=C1C2OC1C2C#C
Rotational constants A, B, C (GHz): 2.26185, 1.54504, 1.06296
Dipole moment mu (Debye): 1.3782
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1101.308
Zero-point vibrational energy (Hartree): 0.098205
Internal energy at 0 K (Hartree): -436.511787
Internal energy at 298.15 K (Hartree): -436.503811
Enthalpy at 298.15 K (Hartree): -436.502867
Free energy at 298.15 K (Hartree): -436.544485
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1391.0437534391
Atomization energy at 298.15 K (kcal/mol): -1398.482245125
Atomization enthalpy at 298.15 K (kcal/mol): -1406.186173118
Atomization free energy at 298.15 K (kcal/mol): -1295.170418383