Molecule SMILES: NC=[NH+]CC1=N[N-]N=N1
Rotational constants A, B, C (GHz): 5.60663, 0.85266, 0.74357
Dipole moment mu (Debye): 15.8611
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): 1423.5109
Zero-point vibrational energy (Hartree): 0.113242
Internal energy at 0 K (Hartree): -446.256136
Internal energy at 298.15 K (Hartree): -446.248026
Enthalpy at 298.15 K (Hartree): -446.247081
Free energy at 298.15 K (Hartree): -446.289919
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1387.432439144
Atomization energy at 298.15 K (kcal/mol): -1395.673514841
Atomization enthalpy at 298.15 K (kcal/mol): -1403.96981133
Atomization free energy at 298.15 K (kcal/mol): -1284.525983216