Molecule SMILES: CCC(C)(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.38402, 1.22511, 1.1754
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3548
Electronic spatial extent r2 (Bohr^2): 1154.4095
Zero-point vibrational energy (Hartree): 0.141373
Internal energy at 0 K (Hartree): -570.608581
Internal energy at 298.15 K (Hartree): -570.598666
Enthalpy at 298.15 K (Hartree): -570.597722
Free energy at 298.15 K (Hartree): -570.643138
Heat capacity at 298.15 K (cal/mol K): 36.514
Atomization energy at 0 K (kcal/mol): -1663.836975955
Atomization energy at 298.15 K (kcal/mol): -1673.612311157
Atomization enthalpy at 298.15 K (kcal/mol): -1683.6882231701
Atomization free energy at 298.15 K (kcal/mol): -1542.4459874141