Molecule SMILES: CC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.38448, 2.38617, 1.93047
Dipole moment mu (Debye): 2.0582
Isotropic polarizability alpha (Bohr^3): 46.27
HOMO energy (Hartree): -0.3436
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.4298
Electronic spatial extent r2 (Bohr^2): 708.6624
Zero-point vibrational energy (Hartree): 0.108875
Internal energy at 0 K (Hartree): -456.105229
Internal energy at 298.15 K (Hartree): -456.097706
Enthalpy at 298.15 K (Hartree): -456.096761
Free energy at 298.15 K (Hartree): -456.13687
Heat capacity at 298.15 K (cal/mol K): 26.861
Atomization energy at 0 K (kcal/mol): -1292.6936403601
Atomization energy at 298.15 K (kcal/mol): -1300.4151386051
Atomization enthalpy at 298.15 K (kcal/mol): -1308.1196941071
Atomization free energy at 298.15 K (kcal/mol): -1201.354057829