Molecule SMILES: COCC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.55694, 1.08228, 0.90913
Dipole moment mu (Debye): 2.4501
Isotropic polarizability alpha (Bohr^3): 54.86
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1287.1704
Zero-point vibrational energy (Hartree): 0.118298
Internal energy at 0 K (Hartree): -606.512494
Internal energy at 298.15 K (Hartree): -606.502798
Enthalpy at 298.15 K (Hartree): -606.501854
Free energy at 298.15 K (Hartree): -606.548179
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1467.208285823
Atomization energy at 298.15 K (kcal/mol): -1475.343312499
Atomization enthalpy at 298.15 K (kcal/mol): -1484.233232502
Atomization free energy at 298.15 K (kcal/mol): -1359.6400655341