retrievium

CCCC[C@H](CC)C(=O)N([C@@H](c1ccc(cc1)C(F)(F)F)C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	CCCC[C@H](CC)C(=O)N([C@@H](c1ccc(cc1)C(F)(F)F)C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C
mol_mass	512.35896
pressure	1
basis_set	6-31G(d)
homo_lumo	12.43278
basis_count	634
energy_zpve	0.780347
final_inchi	InChI=1/C29H47F3N2O2/c1-11-13-14-20(12-2)25(36)34(27(6,7)8)23(21-15-17-22(18-16-21)29(30,31)32)24(35)33-28(9,10)19-26(3,4)5/h15-18,20,23H,11-14,19H2,1-10H3,(H,33,35)/t20-,23-/m0/s1/f/h33H
num_occ_orb	139
energy_at_0k	-1681.738169
input_smiles	CCCC[C@@H](C(=O)N(C(C)(C)C)[C@H](C(=O)NC(CC(C)(C)C)(C)C)c1ccc(cc1)C(F)(F)F)CC
num_orbitals	634
num_virt_orb	495
final_std_inchi	InChI=1S/C29H47F3N2O2/c1-11-13-14-20(12-2)25(36)34(27(6,7)8)23(21-15-17-22(18-16-21)29(30,31)32)24(35)33-28(9,10)19-26(3,4)5/h15-18,20,23H,11-14,19H2,1-10H3,(H,33,35)/t20-,23-/m0/s1
energy_thermochem	-1681.699775
entropy_thermochem	3.804260D-04
num_imaginary_freq	0
enthalpy_thermochem	-1681.698831
final_std_inchi_key	InChIKey=DCUYOVVICUTSRT-REWPJTCUSA-N
final_isomeric_smiles	CCCC[C@H](CC)[C]([O])N([C@@H]([C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C
final_canonical_smiles	CCCC[C@@H]([C]([O])N(C(C)(C)C)[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)[C]([NH]C(CC(C)(C)C)(C)C)=O)CC
gibbs_energy_thermochem	-1681.812255
thermal_correction_to_energy	0.818741
thermal_correction_to_enthalpy	0.819685
thermal_correction_to_gibbs_energy	0.706261