Molecule SMILES: FC(F)(F)C1COC1=O
Rotational constants A, B, C (GHz): 2.7779, 1.37103, 1.122
Dipole moment mu (Debye): 3.5537
Isotropic polarizability alpha (Bohr^3): 47.51
HOMO energy (Hartree): -0.2968
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1011.5264
Zero-point vibrational energy (Hartree): 0.073984
Internal energy at 0 K (Hartree): -604.151883
Internal energy at 298.15 K (Hartree): -604.144323
Enthalpy at 298.15 K (Hartree): -604.143379
Free energy at 298.15 K (Hartree): -604.185077
Heat capacity at 298.15 K (cal/mol K): 26.53
Atomization energy at 0 K (kcal/mol): -1241.606877652
Atomization energy at 298.15 K (kcal/mol): -1247.5280525761
Atomization enthalpy at 298.15 K (kcal/mol): -1254.045988559
Atomization free energy at 298.15 K (kcal/mol): -1159.217455988