Molecule SMILES: CC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.49806, 2.41324, 1.97382
Dipole moment mu (Debye): 1.7532
Isotropic polarizability alpha (Bohr^3): 39.45
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3637
Electronic spatial extent r2 (Bohr^2): 666.4632
Zero-point vibrational energy (Hartree): 0.085292
Internal energy at 0 K (Hartree): -492.026657
Internal energy at 298.15 K (Hartree): -492.019416
Enthalpy at 298.15 K (Hartree): -492.018471
Free energy at 298.15 K (Hartree): -492.058075
Heat capacity at 298.15 K (cal/mol K): 25.601
Atomization energy at 0 K (kcal/mol): -1107.0557703631
Atomization energy at 298.15 K (kcal/mol): -1113.176493149
Atomization enthalpy at 298.15 K (kcal/mol): -1119.695056641
Atomization free energy at 298.15 K (kcal/mol): -1028.691191425