Molecule SMILES: CC(O)C(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.41719, 1.27004, 1.00847
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 53.91
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 1170.4364
Zero-point vibrational energy (Hartree): 0.117917
Internal energy at 0 K (Hartree): -606.526038
Internal energy at 298.15 K (Hartree): -606.516279
Enthalpy at 298.15 K (Hartree): -606.515335
Free energy at 298.15 K (Hartree): -606.561307
Heat capacity at 298.15 K (cal/mol K): 34.893
Atomization energy at 0 K (kcal/mol): -1475.7072677191
Atomization energy at 298.15 K (kcal/mol): -1483.802761328
Atomization enthalpy at 298.15 K (kcal/mol): -1492.692681331
Atomization free energy at 298.15 K (kcal/mol): -1367.8780036861