Molecule SMILES: N=C1C=NON=C1C=O
Rotational constants A, B, C (GHz): 2.80605, 1.56195, 1.00342
Dipole moment mu (Debye): 4.3444
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1058.9105
Zero-point vibrational energy (Hartree): 0.076254
Internal energy at 0 K (Hartree): -468.726049
Internal energy at 298.15 K (Hartree): -468.718605
Enthalpy at 298.15 K (Hartree): -468.71766
Free energy at 298.15 K (Hartree): -468.758931
Heat capacity at 298.15 K (cal/mol K): 26.36
Atomization energy at 0 K (kcal/mol): -1228.286744109
Atomization energy at 298.15 K (kcal/mol): -1234.280710077
Atomization enthalpy at 298.15 K (kcal/mol): -1240.798018551
Atomization free energy at 298.15 K (kcal/mol): -1145.283618643