Molecule SMILES: C(C(F)(F)F)OC=O
Rotational constants A, B, C (GHz): 4.53981, 1.15795, 1.13625
Dipole moment mu (Debye): 3.3312
Isotropic polarizability alpha (Bohr^3): 41.7
HOMO energy (Hartree): -0.2971
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 988.9533
Zero-point vibrational energy (Hartree): 0.067219
Internal energy at 0 K (Hartree): -566.060538
Internal energy at 298.15 K (Hartree): -566.052982
Enthalpy at 298.15 K (Hartree): -566.052038
Free energy at 298.15 K (Hartree): -566.093713
Heat capacity at 298.15 K (cal/mol K): 25.231
Atomization energy at 0 K (kcal/mol): -1088.135118995
Atomization energy at 298.15 K (kcal/mol): -1093.1696237021
Atomization enthalpy at 298.15 K (kcal/mol): -1099.0951911891
Atomization free energy at 298.15 K (kcal/mol): -1014.860893065