Molecule SMILES: CCC(C)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.14559, 0.80325, 0.75058
Dipole moment mu (Debye): 2.1389
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.322
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3997
Electronic spatial extent r2 (Bohr^2): 1566.6724
Zero-point vibrational energy (Hartree): 0.165829
Internal energy at 0 K (Hartree): -534.678987
Internal energy at 298.15 K (Hartree): -534.668852
Enthalpy at 298.15 K (Hartree): -534.667908
Free energy at 298.15 K (Hartree): -534.715168
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -1844.3506074581
Atomization energy at 298.15 K (kcal/mol): -1855.7656236771
Atomization enthalpy at 298.15 K (kcal/mol): -1867.0275277001
Atomization free energy at 298.15 K (kcal/mol): -1710.863755433