Molecule SMILES: CC(OC=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.60612, 1.14569, 0.95669
Dipole moment mu (Debye): 3.6403
Isotropic polarizability alpha (Bohr^3): 52.54
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1188.8427
Zero-point vibrational energy (Hartree): 0.094928
Internal energy at 0 K (Hartree): -605.356718
Internal energy at 298.15 K (Hartree): -605.347693
Enthalpy at 298.15 K (Hartree): -605.346749
Free energy at 298.15 K (Hartree): -605.391506
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1369.8000637531
Atomization energy at 298.15 K (kcal/mol): -1376.57904348
Atomization enthalpy at 298.15 K (kcal/mol): -1384.282971473
Atomization free energy at 298.15 K (kcal/mol): -1275.0399296631