Molecule SMILES: CCC(OC)C(F)(F)F
Rotational constants A, B, C (GHz): 1.95402, 1.36095, 0.97562
Dipole moment mu (Debye): 1.9632
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3482
Electronic spatial extent r2 (Bohr^2): 1251.8836
Zero-point vibrational energy (Hartree): 0.141706
Internal energy at 0 K (Hartree): -570.593328
Internal energy at 298.15 K (Hartree): -570.583245
Enthalpy at 298.15 K (Hartree): -570.582301
Free energy at 298.15 K (Hartree): -570.629245
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1654.2655811781
Atomization energy at 298.15 K (kcal/mol): -1663.935494868
Atomization enthalpy at 298.15 K (kcal/mol): -1674.0114068811
Atomization free energy at 298.15 K (kcal/mol): -1533.7280048771