Molecule SMILES: COC(=O)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.86864, 0.87333, 0.82312
Dipole moment mu (Debye): 3.4217
Isotropic polarizability alpha (Bohr^3): 51.66
HOMO energy (Hartree): -0.2878
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1352.3794
Zero-point vibrational energy (Hartree): 0.095272
Internal energy at 0 K (Hartree): -605.365498
Internal energy at 298.15 K (Hartree): -605.35628
Enthalpy at 298.15 K (Hartree): -605.355336
Free energy at 298.15 K (Hartree): -605.402315
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1375.3095927731
Atomization energy at 298.15 K (kcal/mol): -1381.967463263
Atomization enthalpy at 298.15 K (kcal/mol): -1389.671391256
Atomization free energy at 298.15 K (kcal/mol): -1281.8226744441