Molecule SMILES: COCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.75542, 0.90129, 0.88878
Dipole moment mu (Debye): 1.9432
Isotropic polarizability alpha (Bohr^3): 51.37
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3487
Electronic spatial extent r2 (Bohr^2): 1283.8739
Zero-point vibrational energy (Hartree): 0.11385
Internal energy at 0 K (Hartree): -531.30323
Internal energy at 298.15 K (Hartree): -531.294587
Enthalpy at 298.15 K (Hartree): -531.293643
Free energy at 298.15 K (Hartree): -531.337684
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1376.4171461581
Atomization energy at 298.15 K (kcal/mol): -1384.3243870671
Atomization enthalpy at 298.15 K (kcal/mol): -1392.6219385741
Atomization free energy at 298.15 K (kcal/mol): -1277.4596043671