Molecule SMILES: FC(F)(F)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.62176, 1.10155, 1.04098
Dipole moment mu (Debye): 3.2185
Isotropic polarizability alpha (Bohr^3): 47.76
HOMO energy (Hartree): -0.2966
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1082.7559
Zero-point vibrational energy (Hartree): 0.073616
Internal energy at 0 K (Hartree): -604.154856
Internal energy at 298.15 K (Hartree): -604.147335
Enthalpy at 298.15 K (Hartree): -604.146391
Free energy at 298.15 K (Hartree): -604.187936
Heat capacity at 298.15 K (cal/mol K): 26.746
Atomization energy at 0 K (kcal/mol): -1243.4724619091
Atomization energy at 298.15 K (kcal/mol): -1249.4181096841
Atomization enthalpy at 298.15 K (kcal/mol): -1255.936045667
Atomization free energy at 298.15 K (kcal/mol): -1161.0115042191