Molecule SMILES: OCC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.66969, 1.78761, 1.365
Dipole moment mu (Debye): 1.186
Isotropic polarizability alpha (Bohr^3): 43.07
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 880.3893
Zero-point vibrational energy (Hartree): 0.090655
Internal energy at 0 K (Hartree): -567.234782
Internal energy at 298.15 K (Hartree): -567.226629
Enthalpy at 298.15 K (Hartree): -567.225685
Free energy at 298.15 K (Hartree): -567.267724
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1197.1321772771
Atomization energy at 298.15 K (kcal/mol): -1203.569164599
Atomization enthalpy at 298.15 K (kcal/mol): -1210.680724096
Atomization free energy at 298.15 K (kcal/mol): -1110.3407799781