Molecule SMILES: CC(=O)CCC(F)(F)F
Rotational constants A, B, C (GHz): 3.5219, 0.74214, 0.69587
Dipole moment mu (Debye): 2.5246
Isotropic polarizability alpha (Bohr^3): 58.43
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1571.8329
Zero-point vibrational energy (Hartree): 0.117834
Internal energy at 0 K (Hartree): -569.428343
Internal energy at 298.15 K (Hartree): -569.418623
Enthalpy at 298.15 K (Hartree): -569.417679
Free energy at 298.15 K (Hartree): -569.46556
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1551.0786287271
Atomization energy at 298.15 K (kcal/mol): -1559.1992226961
Atomization enthalpy at 298.15 K (kcal/mol): -1568.0891426991
Atomization free energy at 298.15 K (kcal/mol): -1444.7277758981