Molecule SMILES: FC1=CC(=N)ON=C1F
Rotational constants A, B, C (GHz): 3.13397, 1.41521, 0.97495
Dipole moment mu (Debye): 1.3921
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0868
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1048.1327
Zero-point vibrational energy (Hartree): 0.063785
Internal energy at 0 K (Hartree): -537.899869
Internal energy at 298.15 K (Hartree): -537.892895
Enthalpy at 298.15 K (Hartree): -537.891951
Free energy at 298.15 K (Hartree): -537.931717
Heat capacity at 298.15 K (cal/mol K): 25.781
Atomization energy at 0 K (kcal/mol): -1156.169017266
Atomization energy at 298.15 K (kcal/mol): -1161.56935972
Atomization enthalpy at 298.15 K (kcal/mol): -1167.494299698
Atomization free energy at 298.15 K (kcal/mol): -1079.4290591291