Molecule SMILES: FC1=CNC(=N)C(F)=C1
Rotational constants A, B, C (GHz): 3.06371, 1.33543, 0.93004
Dipole moment mu (Debye): 1.9974
Isotropic polarizability alpha (Bohr^3): 67.19
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1108.539
Zero-point vibrational energy (Hartree): 0.089527
Internal energy at 0 K (Hartree): -502.026424
Internal energy at 298.15 K (Hartree): -502.01933
Enthalpy at 298.15 K (Hartree): -502.018386
Free energy at 298.15 K (Hartree): -502.058063
Heat capacity at 298.15 K (cal/mol K): 27.416
Atomization energy at 0 K (kcal/mol): -1371.91665161
Atomization energy at 298.15 K (kcal/mol): -1379.0194259811
Atomization enthalpy at 298.15 K (kcal/mol): -1386.130357969
Atomization free energy at 298.15 K (kcal/mol): -1281.930605992