Molecule SMILES: CC(CO)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.22912, 0.80542, 0.75373
Dipole moment mu (Debye): 3.0155
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3427
Electronic spatial extent r2 (Bohr^2): 1494.2587
Zero-point vibrational energy (Hartree): 0.142286
Internal energy at 0 K (Hartree): -570.600585
Internal energy at 298.15 K (Hartree): -570.590641
Enthalpy at 298.15 K (Hartree): -570.589697
Free energy at 298.15 K (Hartree): -570.636533
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1658.8194139911
Atomization energy at 298.15 K (kcal/mol): -1668.576551432
Atomization enthalpy at 298.15 K (kcal/mol): -1678.652463445
Atomization free energy at 298.15 K (kcal/mol): -1538.3012904691