Molecule SMILES: N=C1ON=NNC1=O
Rotational constants A, B, C (GHz): 3.38615, 2.5215, 1.44528
Dipole moment mu (Debye): 1.7773
Isotropic polarizability alpha (Bohr^3): 53.93
HOMO energy (Hartree): -0.2911
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 749.9675
Zero-point vibrational energy (Hartree): 0.060103
Internal energy at 0 K (Hartree): -446.722948
Internal energy at 298.15 K (Hartree): -446.716556
Enthalpy at 298.15 K (Hartree): -446.715612
Free energy at 298.15 K (Hartree): -446.754146
Heat capacity at 298.15 K (cal/mol K): 22.65
Atomization energy at 0 K (kcal/mol): -981.584718304
Atomization energy at 298.15 K (kcal/mol): -986.460463234
Atomization enthalpy at 298.15 K (kcal/mol): -991.793034716
Atomization free energy at 298.15 K (kcal/mol): -913.029360054