Molecule SMILES: FC1=NC(F)=NC(=O)O1
Rotational constants A, B, C (GHz): 2.06402, 1.58585, 0.89681
Dipole moment mu (Debye): 1.5194
Isotropic polarizability alpha (Bohr^3): 50.23
HOMO energy (Hartree): -0.3104
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1089.5278
Zero-point vibrational energy (Hartree): 0.039955
Internal energy at 0 K (Hartree): -573.94274
Internal energy at 298.15 K (Hartree): -573.935183
Enthalpy at 298.15 K (Hartree): -573.934239
Free energy at 298.15 K (Hartree): -573.976624
Heat capacity at 298.15 K (cal/mol K): 24.796
Atomization energy at 0 K (kcal/mol): -1046.737722756
Atomization energy at 298.15 K (kcal/mol): -1049.9944944661
Atomization enthalpy at 298.15 K (kcal/mol): -1054.7334424341
Atomization free energy at 298.15 K (kcal/mol): -984.390311043