Molecule SMILES: CC(O)CCC(F)(F)F
Rotational constants A, B, C (GHz): 3.3001, 0.72511, 0.68268
Dipole moment mu (Debye): 2.2562
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1635.3234
Zero-point vibrational energy (Hartree): 0.142069
Internal energy at 0 K (Hartree): -570.607692
Internal energy at 298.15 K (Hartree): -570.597805
Enthalpy at 298.15 K (Hartree): -570.596861
Free energy at 298.15 K (Hartree): -570.643747
Heat capacity at 298.15 K (cal/mol K): 35.292
Atomization energy at 0 K (kcal/mol): -1663.2791204541
Atomization energy at 298.15 K (kcal/mol): -1673.072025908
Atomization enthalpy at 298.15 K (kcal/mol): -1683.1479379211
Atomization free energy at 298.15 K (kcal/mol): -1542.8281403951