Molecule SMILES: COC(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 1.87302, 1.61121, 1.06631
Dipole moment mu (Debye): 3.1247
Isotropic polarizability alpha (Bohr^3): 51.83
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1105.9225
Zero-point vibrational energy (Hartree): 0.093861
Internal energy at 0 K (Hartree): -605.318363
Internal energy at 298.15 K (Hartree): -605.308943
Enthalpy at 298.15 K (Hartree): -605.307998
Free energy at 298.15 K (Hartree): -605.354049
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1345.7319560581
Atomization energy at 298.15 K (kcal/mol): -1352.26306973
Atomization enthalpy at 298.15 K (kcal/mol): -1359.966370214
Atomization free energy at 298.15 K (kcal/mol): -1251.5353250501