Molecule SMILES: C(C(=O)C(F)(F)F)O
Rotational constants A, B, C (GHz): 3.54769, 1.41404, 1.24023
Dipole moment mu (Debye): 3.5023
Isotropic polarizability alpha (Bohr^3): 40.99
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 922.4261
Zero-point vibrational energy (Hartree): 0.065931
Internal energy at 0 K (Hartree): -566.03606
Internal energy at 298.15 K (Hartree): -566.02789
Enthalpy at 298.15 K (Hartree): -566.026945
Free energy at 298.15 K (Hartree): -566.071016
Heat capacity at 298.15 K (cal/mol K): 26.997
Atomization energy at 0 K (kcal/mol): -1072.7749536931
Atomization energy at 298.15 K (kcal/mol): -1077.424167874
Atomization enthalpy at 298.15 K (kcal/mol): -1083.349107852
Atomization free energy at 298.15 K (kcal/mol): -1000.6183212921