Molecule SMILES: N=C1OC=NN1C=O
Rotational constants A, B, C (GHz): 3.88151, 2.04232, 1.3382
Dipole moment mu (Debye): 4.0
Isotropic polarizability alpha (Bohr^3): 55.82
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 814.2098
Zero-point vibrational energy (Hartree): 0.072975
Internal energy at 0 K (Hartree): -430.738041
Internal energy at 298.15 K (Hartree): -430.731698
Enthalpy at 298.15 K (Hartree): -430.730754
Free energy at 298.15 K (Hartree): -430.768866
Heat capacity at 298.15 K (cal/mol K): 22.584
Atomization energy at 0 K (kcal/mol): -1139.659882985
Atomization energy at 298.15 K (kcal/mol): -1145.455556109
Atomization enthalpy at 298.15 K (kcal/mol): -1151.381123596
Atomization free energy at 298.15 K (kcal/mol): -1064.493089911