Molecule SMILES: FC1=CC(F)=NC(=O)O1
Rotational constants A, B, C (GHz): 1.98667, 1.48429, 0.84956
Dipole moment mu (Debye): 2.2142
Isotropic polarizability alpha (Bohr^3): 55.43
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1154.8502
Zero-point vibrational energy (Hartree): 0.051256
Internal energy at 0 K (Hartree): -557.882306
Internal energy at 298.15 K (Hartree): -557.874508
Enthalpy at 298.15 K (Hartree): -557.873563
Free energy at 298.15 K (Hartree): -557.91583
Heat capacity at 298.15 K (cal/mol K): 26.304
Atomization energy at 0 K (kcal/mol): -1157.419015194
Atomization energy at 298.15 K (kcal/mol): -1161.4137374881
Atomization enthalpy at 298.15 K (kcal/mol): -1166.7450539521
Atomization free energy at 298.15 K (kcal/mol): -1088.4683262741