Molecule SMILES: CCOC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.08427, 0.97492, 0.86127
Dipole moment mu (Debye): 3.0158
Isotropic polarizability alpha (Bohr^3): 52.4
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1325.171
Zero-point vibrational energy (Hartree): 0.095178
Internal energy at 0 K (Hartree): -605.356383
Internal energy at 298.15 K (Hartree): -605.347152
Enthalpy at 298.15 K (Hartree): -605.346208
Free energy at 298.15 K (Hartree): -605.392521
Heat capacity at 298.15 K (cal/mol K): 30.99
Atomization energy at 0 K (kcal/mol): -1369.5898482381
Atomization energy at 298.15 K (kcal/mol): -1376.239561111
Atomization enthalpy at 298.15 K (kcal/mol): -1383.943489104
Atomization free energy at 298.15 K (kcal/mol): -1275.6768512981