Molecule SMILES: FC(F)(F)C1OCC1=O
Rotational constants A, B, C (GHz): 2.67698, 1.4268, 1.15235
Dipole moment mu (Debye): 1.8088
Isotropic polarizability alpha (Bohr^3): 48.13
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): -0.0545
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1000.4929
Zero-point vibrational energy (Hartree): 0.072344
Internal energy at 0 K (Hartree): -604.116299
Internal energy at 298.15 K (Hartree): -604.108486
Enthalpy at 298.15 K (Hartree): -604.107542
Free energy at 298.15 K (Hartree): -604.149772
Heat capacity at 298.15 K (cal/mol K): 27.266
Atomization energy at 0 K (kcal/mol): -1219.2775973961
Atomization energy at 298.15 K (kcal/mol): -1225.040012543
Atomization enthalpy at 298.15 K (kcal/mol): -1231.557948526
Atomization free energy at 298.15 K (kcal/mol): -1137.063250743