Molecule SMILES: N=C1NN=NNC1=N
Rotational constants A, B, C (GHz): 3.40664, 2.44975, 1.42501
Dipole moment mu (Debye): 1.809
Isotropic polarizability alpha (Bohr^3): 63.27
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 784.9944
Zero-point vibrational energy (Hartree): 0.085953
Internal energy at 0 K (Hartree): -406.966498
Internal energy at 298.15 K (Hartree): -406.959911
Enthalpy at 298.15 K (Hartree): -406.958967
Free energy at 298.15 K (Hartree): -406.99765
Heat capacity at 298.15 K (cal/mol K): 24.289
Atomization energy at 0 K (kcal/mol): -1109.872658264
Atomization energy at 298.15 K (kcal/mol): -1116.403144427
Atomization enthalpy at 298.15 K (kcal/mol): -1122.921707919
Atomization free energy at 298.15 K (kcal/mol): -1027.813306334