Molecule SMILES: CC(O)(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 2.45567, 1.23912, 1.19497
Dipole moment mu (Debye): 3.3752
Isotropic polarizability alpha (Bohr^3): 53.61
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1092.4102
Zero-point vibrational energy (Hartree): 0.11793
Internal energy at 0 K (Hartree): -606.529525
Internal energy at 298.15 K (Hartree): -606.519855
Enthalpy at 298.15 K (Hartree): -606.518911
Free energy at 298.15 K (Hartree): -606.56396
Heat capacity at 298.15 K (cal/mol K): 35.117
Atomization energy at 0 K (kcal/mol): -1477.8953916021
Atomization energy at 298.15 K (kcal/mol): -1486.046733512
Atomization enthalpy at 298.15 K (kcal/mol): -1494.936653515
Atomization free energy at 298.15 K (kcal/mol): -1369.5427850631