retrievium

CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCC(C)O[C@H]1C=C(C(O)=O)C[C@H](NC(N)=N)[C@@H]1NC(C)=O
Molar mass	312.17976
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.71496
Number of basis functions	378
Zero Point Vibrational Energy	0.421317
InChI	InChI=1/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11+,12+/m1/s1/f/h15,17-18,20H,16H2
Number of occupied orbitals	84
Energy at 0K	-1060.983217
Input SMILES	CCC(O[C@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)C
Number of orbitals	378
Number of virtual orbitals	294
Standard InChI	InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11+,12+/m1/s1
Total Energy	-1060.960223
Entropy	2.654302D-04
Number of imaginary frequencies	0
Enthalpy	-1060.959279
Standard InChI Key	InChIKey=BKSBSWKRQZCHQR-VNLLXPHSSA-N
Final Isomeric SMILES	CC[C@@H](C)O[C@H]1C=C(C[C@H](NC(N)=N)[C@@H]1NC(C)=O)C(O)=O
SMILES	CC[C@H](O[C@H]1C=C(C[C@@H]([C@@H]1NC(=O)C)NC(=N)N)C(=O)O)C
Gibbs energy	-1061.038417
Thermal correction to Energy	0.444311
Thermal correction to Enthalpy	0.445255
Thermal correction to Gibbs energy	0.366117