Molecule SMILES: [NH3+]CC1=N[N-]N=NC1=O
Rotational constants A, B, C (GHz): 2.71736, 1.55253, 0.99956
Dipole moment mu (Debye): 8.4708
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1412
Electronic spatial extent r2 (Bohr^2): 1098.6649
Zero-point vibrational energy (Hartree): 0.101678
Internal energy at 0 K (Hartree): -466.12678
Internal energy at 298.15 K (Hartree): -466.11888
Enthalpy at 298.15 K (Hartree): -466.117935
Free energy at 298.15 K (Hartree): -466.160152
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1318.531323435
Atomization energy at 298.15 K (kcal/mol): -1326.015623278
Atomization enthalpy at 298.15 K (kcal/mol): -1333.718923762
Atomization free energy at 298.15 K (kcal/mol): -1222.104525441