Molecule SMILES: N=C1ON=NC(=N)N=C1
Rotational constants A, B, C (GHz): 3.39891, 1.53627, 1.20301
Dipole moment mu (Debye): 1.2299
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.1147
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 962.9972
Zero-point vibrational energy (Hartree): 0.075968
Internal energy at 0 K (Hartree): -464.910091
Internal energy at 298.15 K (Hartree): -464.902583
Enthalpy at 298.15 K (Hartree): -464.901639
Free energy at 298.15 K (Hartree): -464.942364
Heat capacity at 298.15 K (cal/mol K): 27.301
Atomization energy at 0 K (kcal/mol): -1182.899645648
Atomization energy at 298.15 K (kcal/mol): -1188.852823531
Atomization enthalpy at 298.15 K (kcal/mol): -1195.370759514
Atomization free energy at 298.15 K (kcal/mol): -1099.154177035