Molecule SMILES: CNC1=[NH+]C(=N)C=N[N-]1
Rotational constants A, B, C (GHz): 3.83425, 1.20242, 0.92126
Dipole moment mu (Debye): 3.8166
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1226.0384
Zero-point vibrational energy (Hartree): 0.126235
Internal energy at 0 K (Hartree): -430.255385
Internal energy at 298.15 K (Hartree): -430.247024
Enthalpy at 298.15 K (Hartree): -430.24608
Free energy at 298.15 K (Hartree): -430.288496
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1535.565351229
Atomization energy at 298.15 K (kcal/mol): -1544.53810242
Atomization enthalpy at 298.15 K (kcal/mol): -1553.428022423
Atomization free energy at 298.15 K (kcal/mol): -1425.859835286