Molecule SMILES: FC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 3.4374, 2.43731, 1.42611
Dipole moment mu (Debye): 0.7382
Isotropic polarizability alpha (Bohr^3): 57.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 762.8801
Zero-point vibrational energy (Hartree): 0.074264
Internal energy at 0 K (Hartree): -434.871231
Internal energy at 298.15 K (Hartree): -434.865255
Enthalpy at 298.15 K (Hartree): -434.864311
Free energy at 298.15 K (Hartree): -434.901515
Heat capacity at 298.15 K (cal/mol K): 22.275
Atomization energy at 0 K (kcal/mol): -1114.407038298
Atomization energy at 298.15 K (kcal/mol): -1120.433007225
Atomization enthalpy at 298.15 K (kcal/mol): -1126.358574712
Atomization free energy at 298.15 K (kcal/mol): -1038.935903359