Molecule SMILES: N=C1ON=NN1C=O
Rotational constants A, B, C (GHz): 3.86464, 2.05891, 1.34327
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 52.53
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.085
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 798.9926
Zero-point vibrational energy (Hartree): 0.0598
Internal energy at 0 K (Hartree): -446.739118
Internal energy at 298.15 K (Hartree): -446.732744
Enthalpy at 298.15 K (Hartree): -446.7318
Free energy at 298.15 K (Hartree): -446.769999
Heat capacity at 298.15 K (cal/mol K): 22.267
Atomization energy at 0 K (kcal/mol): -991.731538834
Atomization energy at 298.15 K (kcal/mol): -996.618578926
Atomization enthalpy at 298.15 K (kcal/mol): -1001.951150408
Atomization free energy at 298.15 K (kcal/mol): -922.977260231