Molecule SMILES: C(COC=O)C(F)(F)F
Rotational constants A, B, C (GHz): 4.42732, 0.6244, 0.62044
Dipole moment mu (Debye): 1.9518
Isotropic polarizability alpha (Bohr^3): 52.79
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1674.5356
Zero-point vibrational energy (Hartree): 0.095722
Internal energy at 0 K (Hartree): -605.354752
Internal energy at 298.15 K (Hartree): -605.345771
Enthalpy at 298.15 K (Hartree): -605.344827
Free energy at 298.15 K (Hartree): -605.390781
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1368.566381059
Atomization energy at 298.15 K (kcal/mol): -1375.3729711821
Atomization enthalpy at 298.15 K (kcal/mol): -1383.076899175
Atomization free energy at 298.15 K (kcal/mol): -1274.584985638