Molecule SMILES: FC1=NC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.9581, 2.00467, 1.3307
Dipole moment mu (Debye): 2.0856
Isotropic polarizability alpha (Bohr^3): 57.23
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 806.5183
Zero-point vibrational energy (Hartree): 0.074008
Internal energy at 0 K (Hartree): -434.875071
Internal energy at 298.15 K (Hartree): -434.869064
Enthalpy at 298.15 K (Hartree): -434.86812
Free energy at 298.15 K (Hartree): -434.905509
Heat capacity at 298.15 K (cal/mol K): 22.309
Atomization energy at 0 K (kcal/mol): -1116.816672858
Atomization energy at 298.15 K (kcal/mol): -1122.823189006
Atomization enthalpy at 298.15 K (kcal/mol): -1128.748756493
Atomization free energy at 298.15 K (kcal/mol): -1041.442174305