Molecule SMILES: CC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.64884, 2.45489, 2.00597
Dipole moment mu (Debye): 2.3939
Isotropic polarizability alpha (Bohr^3): 36.9
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 639.062
Zero-point vibrational energy (Hartree): 0.06114
Internal energy at 0 K (Hartree): -490.834069
Internal energy at 298.15 K (Hartree): -490.827048
Enthalpy at 298.15 K (Hartree): -490.826104
Free energy at 298.15 K (Hartree): -490.866146
Heat capacity at 298.15 K (cal/mol K): 23.371
Atomization energy at 0 K (kcal/mol): -986.547686985
Atomization energy at 298.15 K (kcal/mol): -991.029356263
Atomization enthalpy at 298.15 K (kcal/mol): -996.362555254
Atomization free energy at 298.15 K (kcal/mol): -921.96759825