Molecule SMILES: CC1OC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.42221, 1.62002, 1.44664
Dipole moment mu (Debye): 2.2977
Isotropic polarizability alpha (Bohr^3): 47.28
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3595
Electronic spatial extent r2 (Bohr^2): 866.2175
Zero-point vibrational energy (Hartree): 0.09072
Internal energy at 0 K (Hartree): -530.087946
Internal energy at 298.15 K (Hartree): -530.080345
Enthalpy at 298.15 K (Hartree): -530.079401
Free energy at 298.15 K (Hartree): -530.120645
Heat capacity at 298.15 K (cal/mol K): 26.876
Atomization energy at 0 K (kcal/mol): -1241.6671185161
Atomization energy at 298.15 K (kcal/mol): -1248.451118315
Atomization enthalpy at 298.15 K (kcal/mol): -1255.562677812
Atomization free energy at 298.15 K (kcal/mol): -1154.9792602021