Molecule SMILES: [NH2+]=C1NCC2=C1[N-]N=N2
Rotational constants A, B, C (GHz): 3.31438, 1.707, 1.13575
Dipole moment mu (Debye): 10.6211
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 982.0784
Zero-point vibrational energy (Hartree): 0.10417
Internal energy at 0 K (Hartree): -429.038603
Internal energy at 298.15 K (Hartree): -429.03149
Enthalpy at 298.15 K (Hartree): -429.030546
Free energy at 298.15 K (Hartree): -429.069921
Heat capacity at 298.15 K (cal/mol K): 27.183
Atomization energy at 0 K (kcal/mol): -1399.8753151051
Atomization energy at 298.15 K (kcal/mol): -1407.8540920401
Atomization enthalpy at 298.15 K (kcal/mol): -1415.558020033
Atomization free energy at 298.15 K (kcal/mol): -1302.4156372971