Molecule SMILES: CC(O)C(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.34458, 1.27784, 1.00658
Dipole moment mu (Debye): 2.8447
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1207.0263
Zero-point vibrational energy (Hartree): 0.141455
Internal energy at 0 K (Hartree): -570.603937
Internal energy at 298.15 K (Hartree): -570.593841
Enthalpy at 298.15 K (Hartree): -570.592897
Free energy at 298.15 K (Hartree): -570.63942
Heat capacity at 298.15 K (cal/mol K): 36.225
Atomization energy at 0 K (kcal/mol): -1660.9228241591
Atomization energy at 298.15 K (kcal/mol): -1670.584580232
Atomization enthalpy at 298.15 K (kcal/mol): -1680.6604922451
Atomization free energy at 298.15 K (kcal/mol): -1540.1129089521