Molecule SMILES: NC1=C(F)NN=NC1=N
Rotational constants A, B, C (GHz): 2.408, 1.88034, 1.05672
Dipole moment mu (Debye): 3.8728
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1011.1499
Zero-point vibrational energy (Hartree): 0.089853
Internal energy at 0 K (Hartree): -490.179842
Internal energy at 298.15 K (Hartree): -490.172254
Enthalpy at 298.15 K (Hartree): -490.17131
Free energy at 298.15 K (Hartree): -490.211768
Heat capacity at 298.15 K (cal/mol K): 28.829
Atomization energy at 0 K (kcal/mol): -1255.268376091
Atomization energy at 298.15 K (kcal/mol): -1262.059905998
Atomization enthalpy at 298.15 K (kcal/mol): -1269.170837986
Atomization free energy at 298.15 K (kcal/mol): -1164.70690472