Molecule SMILES: FC(F)(F)CC1CO1
Rotational constants A, B, C (GHz): 4.37059, 1.23051, 1.19954
Dipole moment mu (Debye): 3.0165
Isotropic polarizability alpha (Bohr^3): 47.2
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3637
Electronic spatial extent r2 (Bohr^2): 982.9869
Zero-point vibrational energy (Hartree): 0.091163
Internal energy at 0 K (Hartree): -530.087367
Internal energy at 298.15 K (Hartree): -530.079898
Enthalpy at 298.15 K (Hartree): -530.078953
Free energy at 298.15 K (Hartree): -530.120376
Heat capacity at 298.15 K (cal/mol K): 26.114
Atomization energy at 0 K (kcal/mol): -1241.303790805
Atomization energy at 298.15 K (kcal/mol): -1248.170621792
Atomization enthalpy at 298.15 K (kcal/mol): -1255.28155378
Atomization free energy at 298.15 K (kcal/mol): -1154.810460281