Molecule SMILES: CCC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.26476, 1.40623, 1.23002
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 50.22
HOMO energy (Hartree): -0.2903
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3599
Electronic spatial extent r2 (Bohr^2): 999.7396
Zero-point vibrational energy (Hartree): 0.113789
Internal energy at 0 K (Hartree): -531.315374
Internal energy at 298.15 K (Hartree): -531.306787
Enthalpy at 298.15 K (Hartree): -531.305843
Free energy at 298.15 K (Hartree): -531.348852
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1384.0376154541
Atomization energy at 298.15 K (kcal/mol): -1391.9799968671
Atomization enthalpy at 298.15 K (kcal/mol): -1400.2775483741
Atomization free energy at 298.15 K (kcal/mol): -1284.4676248791