Molecule SMILES: [NH2+]=CNCC1=N[N-]N=N1
Rotational constants A, B, C (GHz): 5.60582, 0.85274, 0.74362
Dipole moment mu (Debye): 15.8592
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0684
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1423.4225
Zero-point vibrational energy (Hartree): 0.113241
Internal energy at 0 K (Hartree): -446.256138
Internal energy at 298.15 K (Hartree): -446.248027
Enthalpy at 298.15 K (Hartree): -446.247083
Free energy at 298.15 K (Hartree): -446.289921
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1387.433694162
Atomization energy at 298.15 K (kcal/mol): -1395.67414235
Atomization enthalpy at 298.15 K (kcal/mol): -1403.971066348
Atomization free energy at 298.15 K (kcal/mol): -1284.527238234