retrievium

CC(=C)[C@H]1CC[C@]2([C@@]1(N(C(=O)O2)CCC(=O)N)C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CC(=C)[C@H]1CC[C@]2([C@@]1(N(C(=O)O2)CCC(=O)N)C)C
Molar mass	266.16304
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	14.24396
Number of basis functions	329
Zero Point Vibrational Energy	0.379409
InChI	InChI=1/C14H22N2O3/c1-9(2)10-5-7-13(3)14(10,4)16(12(18)19-13)8-6-11(15)17/h10H,1,5-8H2,2-4H3,(H2,15,17)/t10-,13+,14-/m1/s1/f/h15H2
Number of occupied orbitals	72
Energy at 0K	-876.108101
Input SMILES	NC(=O)CCN1C(=O)O[C@@]2([C@@]1(C)[C@H](CC2)C(=C)C)C
Number of orbitals	329
Number of virtual orbitals	257
Standard InChI	InChI=1S/C14H22N2O3/c1-9(2)10-5-7-13(3)14(10,4)16(12(18)19-13)8-6-11(15)17/h10H,1,5-8H2,2-4H3,(H2,15,17)/t10-,13+,14-/m1/s1
Total Energy	-876.0895
Entropy	2.274560D-04
Number of imaginary frequencies	0
Enthalpy	-876.088556
Standard InChI Key	InChIKey=CBQJCJATQXXLHT-DDTOSNHZSA-N
Final Isomeric SMILES	CC(=C)[C@H]1CC[C@]2(C)OC(=O)N(CCC(N)=O)[C@]12C
SMILES	NC(=O)CCN1C(=O)O[C@@]2([C@@]1(C)[C@H](CC2)C(=C)C)C
Gibbs energy	-876.156372
Thermal correction to Energy	0.39801
Thermal correction to Enthalpy	0.398954
Thermal correction to Gibbs energy	0.331137