Molecule SMILES: c1c(oc(=O)c(n1)F)F
Rotational constants A, B, C (GHz): 3.27948, 1.41002, 0.98606
Dipole moment mu (Debye): 2.7359
Isotropic polarizability alpha (Bohr^3): 54.3
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0896
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1013.1985
Zero-point vibrational energy (Hartree): 0.052502
Internal energy at 0 K (Hartree): -557.847803
Internal energy at 298.15 K (Hartree): -557.841183
Enthalpy at 298.15 K (Hartree): -557.840238
Free energy at 298.15 K (Hartree): -557.879298
Heat capacity at 298.15 K (cal/mol K): 24.221
Atomization energy at 0 K (kcal/mol): -1135.768072167
Atomization energy at 298.15 K (kcal/mol): -1140.5020000631
Atomization enthalpy at 298.15 K (kcal/mol): -1145.8333165271
Atomization free energy at 298.15 K (kcal/mol): -1065.544167486