Molecule SMILES: c1c(c(=O)nc(o1)F)F
Rotational constants A, B, C (GHz): 3.31439, 1.39124, 0.97992
Dipole moment mu (Debye): 4.4818
Isotropic polarizability alpha (Bohr^3): 51.88
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1017.2884
Zero-point vibrational energy (Hartree): 0.053069
Internal energy at 0 K (Hartree): -557.843763
Internal energy at 298.15 K (Hartree): -557.837149
Enthalpy at 298.15 K (Hartree): -557.836204
Free energy at 298.15 K (Hartree): -557.875327
Heat capacity at 298.15 K (cal/mol K): 23.963
Atomization energy at 0 K (kcal/mol): -1133.232935807
Atomization energy at 298.15 K (kcal/mol): -1137.970628757
Atomization enthalpy at 298.15 K (kcal/mol): -1143.301945221
Atomization free energy at 298.15 K (kcal/mol): -1063.052329247