retrievium

c1ccc(c(c1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)N5CCCC5=O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	c1ccc(c(c1)NC(=O)COC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4)N5CCCC5=O
Molar mass	437.15869
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.27659
Number of basis functions	526
Zero Point Vibrational Energy	0.475299
InChI	InChI=1/C23H23N3O6/c27-17(24-15-4-1-2-5-16(15)25-9-3-6-18(25)28)12-32-19(29)11-26-22(30)20-13-7-8-14(10-13)21(20)23(26)31/h1-2,4-5,7-8,13-14,20-21H,3,6,9-12H2,(H,24,27)/t13-,14+,20-,21+/f/h24H
Number of occupied orbitals	115
Energy at 0K	-1496.487612
Input SMILES	O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1)OCC(=O)Nc1ccccc1N1CCCC1=O
Number of orbitals	526
Number of virtual orbitals	411
Standard InChI	InChI=1S/C23H23N3O6/c27-17(24-15-4-1-2-5-16(15)25-9-3-6-18(25)28)12-32-19(29)11-26-22(30)20-13-7-8-14(10-13)21(20)23(26)31/h1-2,4-5,7-8,13-14,20-21H,3,6,9-12H2,(H,24,27)/t13-,14+,20-,21+
Total Energy	-1496.461992
Entropy	2.989200D-04
Number of imaginary frequencies	0
Enthalpy	-1496.461048
Standard InChI Key	InChIKey=MWVWTZWVIGGRHA-BAEXCKCRSA-N
Final Isomeric SMILES	O=C(COC(=O)CN1C(=O)[C@H]2[C@@H]3C[C@@H](C=C3)[C@H]2C1=O)N[C]4[CH][CH][CH][CH][C]4N5CCCC5=O
SMILES	O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2C=C1)OCC(=O)N[C]1[CH][CH][CH][CH][C]1N1CCCC1=O
Gibbs energy	-1496.550171
Thermal correction to Energy	0.500919
Thermal correction to Enthalpy	0.501863
Thermal correction to Gibbs energy	0.41274