Molecule SMILES: COC(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.60003, 1.52185, 1.32943
Dipole moment mu (Debye): 2.6833
Isotropic polarizability alpha (Bohr^3): 41.1
HOMO energy (Hartree): -0.3025
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 891.8767
Zero-point vibrational energy (Hartree): 0.066905
Internal energy at 0 K (Hartree): -566.062177
Internal energy at 298.15 K (Hartree): -566.054193
Enthalpy at 298.15 K (Hartree): -566.053249
Free energy at 298.15 K (Hartree): -566.096295
Heat capacity at 298.15 K (cal/mol K): 26.053
Atomization energy at 0 K (kcal/mol): -1089.1636062461
Atomization energy at 298.15 K (kcal/mol): -1093.929537101
Atomization enthalpy at 298.15 K (kcal/mol): -1099.8551045881
Atomization free energy at 298.15 K (kcal/mol): -1016.4811213031