Molecule SMILES: CN=C1ON=CN=C1O
Rotational constants A, B, C (GHz): 2.61885, 1.67425, 1.02782
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1084.9633
Zero-point vibrational energy (Hartree): 0.100652
Internal energy at 0 K (Hartree): -469.984871
Internal energy at 298.15 K (Hartree): -469.976883
Enthalpy at 298.15 K (Hartree): -469.975939
Free energy at 298.15 K (Hartree): -470.018267
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1390.357258593
Atomization energy at 298.15 K (kcal/mol): -1397.786965153
Atomization enthalpy at 298.15 K (kcal/mol): -1405.490893146
Atomization free energy at 298.15 K (kcal/mol): -1294.305710981