Molecule SMILES: NC1=[NH+]C(=N)N=C[N-]1
Rotational constants A, B, C (GHz): 4.12112, 2.01728, 1.35505
Dipole moment mu (Debye): 4.8312
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 836.5965
Zero-point vibrational energy (Hartree): 0.099408
Internal energy at 0 K (Hartree): -391.01982
Internal energy at 298.15 K (Hartree): -391.013192
Enthalpy at 298.15 K (Hartree): -391.012248
Free energy at 298.15 K (Hartree): -391.05051
Heat capacity at 298.15 K (cal/mol K): 25.136
Atomization energy at 0 K (kcal/mol): -1291.936864506
Atomization energy at 298.15 K (kcal/mol): -1299.330803053
Atomization enthalpy at 298.15 K (kcal/mol): -1306.44236255
Atomization free energy at 298.15 K (kcal/mol): -1203.210229451