Molecule SMILES: CC(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 3.17062, 1.41336, 1.22134
Dipole moment mu (Debye): 2.0268
Isotropic polarizability alpha (Bohr^3): 50.1
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 985.8488
Zero-point vibrational energy (Hartree): 0.113783
Internal energy at 0 K (Hartree): -531.312959
Internal energy at 298.15 K (Hartree): -531.304253
Enthalpy at 298.15 K (Hartree): -531.303309
Free energy at 298.15 K (Hartree): -531.346637
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1382.5221812191
Atomization energy at 298.15 K (kcal/mol): -1390.3898890611
Atomization enthalpy at 298.15 K (kcal/mol): -1398.6874405681
Atomization free energy at 298.15 K (kcal/mol): -1283.0776924441