Molecule SMILES: CC(=O)OCC(F)(F)F
Rotational constants A, B, C (GHz): 3.35595, 0.95842, 0.90133
Dipole moment mu (Debye): 2.2161
Isotropic polarizability alpha (Bohr^3): 51.92
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1270.5954
Zero-point vibrational energy (Hartree): 0.09517
Internal energy at 0 K (Hartree): -605.368971
Internal energy at 298.15 K (Hartree): -605.359834
Enthalpy at 298.15 K (Hartree): -605.358889
Free energy at 298.15 K (Hartree): -605.404901
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1377.4889315301
Atomization energy at 298.15 K (kcal/mol): -1384.1976302489
Atomization enthalpy at 298.15 K (kcal/mol): -1391.900930733
Atomization free energy at 298.15 K (kcal/mol): -1283.4454127181