Molecule SMILES: N=C1C=C(NN=N1)C#C
Rotational constants A, B, C (GHz): 3.90005, 1.2234, 0.93127
Dipole moment mu (Debye): 5.12
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1601
Electronic spatial extent r2 (Bohr^2): 1154.5302
Zero-point vibrational energy (Hartree): 0.089635
Internal energy at 0 K (Hartree): -411.727865
Internal energy at 298.15 K (Hartree): -411.720237
Enthalpy at 298.15 K (Hartree): -411.719292
Free energy at 298.15 K (Hartree): -411.760391
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1353.831214721
Atomization energy at 298.15 K (kcal/mol): -1360.598899286
Atomization enthalpy at 298.15 K (kcal/mol): -1367.709203765
Atomization free energy at 298.15 K (kcal/mol): -1264.1231555901