Molecule SMILES: N=C1C=NOC=C1C=O
Rotational constants A, B, C (GHz): 2.7238, 1.54859, 0.98728
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1084.5349
Zero-point vibrational energy (Hartree): 0.089532
Internal energy at 0 K (Hartree): -452.726035
Internal energy at 298.15 K (Hartree): -452.718717
Enthalpy at 298.15 K (Hartree): -452.717773
Free energy at 298.15 K (Hartree): -452.758299
Heat capacity at 298.15 K (cal/mol K): 26.586
Atomization energy at 0 K (kcal/mol): -1376.882130327
Atomization energy at 298.15 K (kcal/mol): -1383.844342682
Atomization enthalpy at 298.15 K (kcal/mol): -1390.95527467
Atomization free energy at 298.15 K (kcal/mol): -1287.113830332