Molecule SMILES: N=C1ON=NC(=N)C=N1
Rotational constants A, B, C (GHz): 3.58988, 1.52897, 1.14485
Dipole moment mu (Debye): 2.6046
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.1284
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 977.5001
Zero-point vibrational energy (Hartree): 0.076356
Internal energy at 0 K (Hartree): -464.902638
Internal energy at 298.15 K (Hartree): -464.895295
Enthalpy at 298.15 K (Hartree): -464.894351
Free energy at 298.15 K (Hartree): -464.935014
Heat capacity at 298.15 K (cal/mol K): 26.738
Atomization energy at 0 K (kcal/mol): -1178.222821071
Atomization energy at 298.15 K (kcal/mol): -1184.279537939
Atomization enthalpy at 298.15 K (kcal/mol): -1190.797473922
Atomization free energy at 298.15 K (kcal/mol): -1094.541985885