Molecule SMILES: NC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 5.80529, 1.64697, 1.28529
Dipole moment mu (Debye): 4.269
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1303
Electronic spatial extent r2 (Bohr^2): 878.4936
Zero-point vibrational energy (Hartree): 0.098393
Internal energy at 0 K (Hartree): -390.965469
Internal energy at 298.15 K (Hartree): -390.958696
Enthalpy at 298.15 K (Hartree): -390.957752
Free energy at 298.15 K (Hartree): -390.996569
Heat capacity at 298.15 K (cal/mol K): 25.582
Atomization energy at 0 K (kcal/mol): -1257.831122847
Atomization energy at 298.15 K (kcal/mol): -1265.134072589
Atomization enthalpy at 298.15 K (kcal/mol): -1272.245632086
Atomization free energy at 298.15 K (kcal/mol): -1169.361766482