Molecule SMILES: C1COC(O1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.93378, 1.40176, 1.26552
Dipole moment mu (Debye): 2.2702
Isotropic polarizability alpha (Bohr^3): 49.89
HOMO energy (Hartree): -0.2785
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3569
Electronic spatial extent r2 (Bohr^2): 983.1363
Zero-point vibrational energy (Hartree): 0.097881
Internal energy at 0 K (Hartree): -605.325892
Internal energy at 298.15 K (Hartree): -605.317931
Enthalpy at 298.15 K (Hartree): -605.316987
Free energy at 298.15 K (Hartree): -605.360269
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1350.456471319
Atomization energy at 298.15 K (kcal/mol): -1357.9031206221
Atomization enthalpy at 298.15 K (kcal/mol): -1365.6070486151
Atomization free energy at 298.15 K (kcal/mol): -1255.43843103