Molecule SMILES: COCC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.24425, 0.89599, 0.8096
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 52.59
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1380.368
Zero-point vibrational energy (Hartree): 0.094038
Internal energy at 0 K (Hartree): -605.316836
Internal energy at 298.15 K (Hartree): -605.307352
Enthalpy at 298.15 K (Hartree): -605.306408
Free energy at 298.15 K (Hartree): -605.354182
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1344.7737498151
Atomization energy at 298.15 K (kcal/mol): -1351.264702911
Atomization enthalpy at 298.15 K (kcal/mol): -1358.968630904
Atomization free energy at 298.15 K (kcal/mol): -1251.6187837471