Molecule SMILES: OC(C1CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.0181, 1.17995, 1.07931
Dipole moment mu (Debye): 2.661
Isotropic polarizability alpha (Bohr^3): 50.41
HOMO energy (Hartree): -0.2901
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3601
Electronic spatial extent r2 (Bohr^2): 1096.6059
Zero-point vibrational energy (Hartree): 0.096259
Internal energy at 0 K (Hartree): -605.302259
Internal energy at 298.15 K (Hartree): -605.29395
Enthalpy at 298.15 K (Hartree): -605.293006
Free energy at 298.15 K (Hartree): -605.335921
Heat capacity at 298.15 K (cal/mol K): 29.904
Atomization energy at 0 K (kcal/mol): -1335.6265511221
Atomization energy at 298.15 K (kcal/mol): -1342.854827293
Atomization enthalpy at 298.15 K (kcal/mol): -1350.5587552861
Atomization free energy at 298.15 K (kcal/mol): -1240.1598418981