retrievium

c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	c1cc(ccc1NC(=O)[C@H]2[C@H]3C=C[C@@]4([C@@H]2C(=O)N([C@@H]4C(=O)NC5CCCCC5)C6CCCCC6)O3)Cl
mol_mass	511.22378
pressure	1
basis_set	6-31G(d)
homo_lumo	11.85754
basis_count	612
energy_zpve	0.636388
final_inchi	InChI=1/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1/f/h30-31H
num_occ_orb	136
energy_at_0k	-2001.805701
input_smiles	O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)Nc1ccc(cc1)Cl
num_orbitals	612
num_virt_orb	476
final_std_inchi	InChI=1S/C28H34ClN3O4/c29-17-11-13-19(14-12-17)30-25(33)22-21-15-16-28(36-21)23(22)27(35)32(20-9-5-2-6-10-20)24(28)26(34)31-18-7-3-1-4-8-18/h11-16,18,20-24H,1-10H2,(H,30,33)(H,31,34)/t21-,22+,23+,24-,28+/m1/s1
energy_thermochem	-2001.775825
entropy_thermochem	3.263492D-04
num_imaginary_freq	0
enthalpy_thermochem	-2001.774881
final_std_inchi_key	InChIKey=PDFDSRXZTPLNIZ-SUWSLWCISA-N
final_isomeric_smiles	Cl[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C@H]2[C@@H]3O[C@@]4(C=C3)[C@@H]2C(=O)N(C5CCCCC5)[C@@H]4C(=O)NC6CCCCC6
final_canonical_smiles	O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N([C@@H]3C(=O)NC1CCCCC1)C1CCCCC1)O2)N[C]1[CH][CH][C]([CH][CH]1)Cl
gibbs_energy_thermochem	-2001.872182
thermal_correction_to_energy	0.666263
thermal_correction_to_enthalpy	0.667208
thermal_correction_to_gibbs_energy	0.569907