Molecule SMILES: CCC(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 1.78375, 1.39036, 0.95142
Dipole moment mu (Debye): 1.5366
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3548
Electronic spatial extent r2 (Bohr^2): 1267.9303
Zero-point vibrational energy (Hartree): 0.142725
Internal energy at 0 K (Hartree): -570.60177
Internal energy at 298.15 K (Hartree): -570.591975
Enthalpy at 298.15 K (Hartree): -570.591031
Free energy at 298.15 K (Hartree): -570.637052
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -1659.5630121561
Atomization energy at 298.15 K (kcal/mol): -1669.4136484381
Atomization enthalpy at 298.15 K (kcal/mol): -1679.4895604511
Atomization free energy at 298.15 K (kcal/mol): -1538.6269676401