Molecule SMILES: NC1=NOC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.21247, 1.5058, 1.02679
Dipole moment mu (Debye): 4.9209
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1057.7908
Zero-point vibrational energy (Hartree): 0.089895
Internal energy at 0 K (Hartree): -486.053908
Internal energy at 298.15 K (Hartree): -486.046312
Enthalpy at 298.15 K (Hartree): -486.045368
Free energy at 298.15 K (Hartree): -486.086269
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1285.074426082
Atomization energy at 298.15 K (kcal/mol): -1291.860935917
Atomization enthalpy at 298.15 K (kcal/mol): -1298.971867905
Atomization free energy at 298.15 K (kcal/mol): -1194.750780622