Molecule SMILES: C(C(=O)CO)C(F)(F)F
Rotational constants A, B, C (GHz): 3.12123, 0.94386, 0.86046
Dipole moment mu (Debye): 3.6742
Isotropic polarizability alpha (Bohr^3): 51.82
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1291.013
Zero-point vibrational energy (Hartree): 0.094482
Internal energy at 0 K (Hartree): -605.336066
Internal energy at 298.15 K (Hartree): -605.326725
Enthalpy at 298.15 K (Hartree): -605.32578
Free energy at 298.15 K (Hartree): -605.37275
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1356.8407478851
Atomization energy at 298.15 K (kcal/mol): -1363.421434768
Atomization enthalpy at 298.15 K (kcal/mol): -1371.124735252
Atomization free energy at 298.15 K (kcal/mol): -1263.2703708591