Molecule SMILES: ON=C1C2OC1C2C#N
Rotational constants A, B, C (GHz): 2.29177, 1.54046, 1.067
Dipole moment mu (Debye): 2.1021
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1076.9544
Zero-point vibrational energy (Hartree): 0.087843
Internal energy at 0 K (Hartree): -452.616125
Internal energy at 298.15 K (Hartree): -452.608509
Enthalpy at 298.15 K (Hartree): -452.607564
Free energy at 298.15 K (Hartree): -452.648642
Heat capacity at 298.15 K (cal/mol K): 28.069
Atomization energy at 0 K (kcal/mol): -1307.9126161371
Atomization energy at 298.15 K (kcal/mol): -1314.68783081
Atomization enthalpy at 298.15 K (kcal/mol): -1321.798135289
Atomization free energy at 298.15 K (kcal/mol): -1218.303075919