Molecule SMILES: N=C1NN=NC=N1
Rotational constants A, B, C (GHz): 6.21933, 2.97822, 2.01386
Dipole moment mu (Debye): 0.1101
Isotropic polarizability alpha (Bohr^3): 52.13
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 571.9005
Zero-point vibrational energy (Hartree): 0.069525
Internal energy at 0 K (Hartree): -351.646368
Internal energy at 298.15 K (Hartree): -351.641162
Enthalpy at 298.15 K (Hartree): -351.640218
Free energy at 298.15 K (Hartree): -351.675535
Heat capacity at 298.15 K (cal/mol K): 18.7
Atomization energy at 0 K (kcal/mol): -961.7830443
Atomization energy at 298.15 K (kcal/mol): -967.403014904
Atomization enthalpy at 298.15 K (kcal/mol): -972.736213895
Atomization free energy at 298.15 K (kcal/mol): -894.598793215