Molecule SMILES: NC=[NH+]C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 8.30442, 1.19493, 1.04462
Dipole moment mu (Debye): 11.4705
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1331
Electronic spatial extent r2 (Bohr^2): 1044.4065
Zero-point vibrational energy (Hartree): 0.098092
Internal energy at 0 K (Hartree): -390.950251
Internal energy at 298.15 K (Hartree): -390.942995
Enthalpy at 298.15 K (Hartree): -390.942051
Free energy at 298.15 K (Hartree): -390.982123
Heat capacity at 298.15 K (cal/mol K): 25.395
Atomization energy at 0 K (kcal/mol): -1248.281690885
Atomization energy at 298.15 K (kcal/mol): -1255.28155378
Atomization enthalpy at 298.15 K (kcal/mol): -1262.393113277
Atomization free energy at 298.15 K (kcal/mol): -1160.296771468