Molecule SMILES: NC(=[NH2+])C1=N[N-]C(=N)O1
Rotational constants A, B, C (GHz): 4.29469, 1.15829, 0.91512
Dipole moment mu (Debye): 7.0805
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1272
Electronic spatial extent r2 (Bohr^2): 1188.7206
Zero-point vibrational energy (Hartree): 0.102498
Internal energy at 0 K (Hartree): -466.188483
Internal energy at 298.15 K (Hartree): -466.18061
Enthalpy at 298.15 K (Hartree): -466.179665
Free energy at 298.15 K (Hartree): -466.220835
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1357.250511262
Atomization energy at 298.15 K (kcal/mol): -1364.751753848
Atomization enthalpy at 298.15 K (kcal/mol): -1372.455054332
Atomization free energy at 298.15 K (kcal/mol): -1260.1836540881