Molecule SMILES: NC=[NH+]C1=NOC(=N)[N-]1
Rotational constants A, B, C (GHz): 7.12672, 0.8444, 0.75495
Dipole moment mu (Debye): 14.7548
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1517
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.0692
Electronic spatial extent r2 (Bohr^2): 1406.4803
Zero-point vibrational energy (Hartree): 0.102277
Internal energy at 0 K (Hartree): -466.13463
Internal energy at 298.15 K (Hartree): -466.12658
Enthalpy at 298.15 K (Hartree): -466.125636
Free energy at 298.15 K (Hartree): -466.167732
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1323.457269085
Atomization energy at 298.15 K (kcal/mol): -1330.847442578
Atomization enthalpy at 298.15 K (kcal/mol): -1338.551370571
Atomization free energy at 298.15 K (kcal/mol): -1226.861043661