Molecule SMILES: CCC(=O)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.77827, 0.8275, 0.78223
Dipole moment mu (Debye): 3.8701
Isotropic polarizability alpha (Bohr^3): 58.41
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1456.9107
Zero-point vibrational energy (Hartree): 0.117846
Internal energy at 0 K (Hartree): -569.422177
Internal energy at 298.15 K (Hartree): -569.412512
Enthalpy at 298.15 K (Hartree): -569.411568
Free energy at 298.15 K (Hartree): -569.459381
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1547.2094082331
Atomization energy at 298.15 K (kcal/mol): -1555.364515197
Atomization enthalpy at 298.15 K (kcal/mol): -1564.2544352
Atomization free energy at 298.15 K (kcal/mol): -1440.8503977871