Molecule SMILES: ON=C1C2OC2C1C#N
Rotational constants A, B, C (GHz): 2.08184, 1.81251, 1.08643
Dipole moment mu (Debye): 4.875
Isotropic polarizability alpha (Bohr^3): 66.59
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1046.2168
Zero-point vibrational energy (Hartree): 0.087965
Internal energy at 0 K (Hartree): -452.656939
Internal energy at 298.15 K (Hartree): -452.649219
Enthalpy at 298.15 K (Hartree): -452.648275
Free energy at 298.15 K (Hartree): -452.689587
Heat capacity at 298.15 K (cal/mol K): 28.138
Atomization energy at 0 K (kcal/mol): -1333.5237684631
Atomization energy at 298.15 K (kcal/mol): -1340.2337222
Atomization enthalpy at 298.15 K (kcal/mol): -1347.344654188
Atomization free energy at 298.15 K (kcal/mol): -1243.996431924