Molecule SMILES: N=C1NN=NC(=N)N1
Rotational constants A, B, C (GHz): 4.06655, 2.06868, 1.37116
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 63.18
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.1798
Electronic spatial extent r2 (Bohr^2): 814.0641
Zero-point vibrational energy (Hartree): 0.086354
Internal energy at 0 K (Hartree): -407.001711
Internal energy at 298.15 K (Hartree): -406.995166
Enthalpy at 298.15 K (Hartree): -406.994221
Free energy at 298.15 K (Hartree): -407.032827
Heat capacity at 298.15 K (cal/mol K): 24.206
Atomization energy at 0 K (kcal/mol): -1131.969132681
Atomization energy at 298.15 K (kcal/mol): -1138.525974222
Atomization enthalpy at 298.15 K (kcal/mol): -1145.043910205
Atomization free energy at 298.15 K (kcal/mol): -1049.887190427