Molecule SMILES: N=C1N=NNN=N1
Rotational constants A, B, C (GHz): 5.73328, 3.23881, 2.20099
Dipole moment mu (Debye): 3.0301
Isotropic polarizability alpha (Bohr^3): 49.5
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 534.7751
Zero-point vibrational energy (Hartree): 0.056288
Internal energy at 0 K (Hartree): -367.635675
Internal energy at 298.15 K (Hartree): -367.630625
Enthalpy at 298.15 K (Hartree): -367.629681
Free energy at 298.15 K (Hartree): -367.664512
Heat capacity at 298.15 K (cal/mol K): 18.324
Atomization energy at 0 K (kcal/mol): -806.468919219
Atomization energy at 298.15 K (kcal/mol): -811.297600974
Atomization enthalpy at 298.15 K (kcal/mol): -816.03780396
Atomization free energy at 298.15 K (kcal/mol): -745.454964131