Geometry & MOs

Info

ID:

222211

PubChem CID:

85295225

Reduced:

ON3C12H20 (1)

Stoich.:

AB3C12D20 (1)

Weight, g/mol:

222.125594

ΔHf, kcal/mol:

39.24

Dipole, Da:

6.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.774569

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-hydroxy-3,7-dimethyl-1,2,3a,4-tetrahydroindene-4-carboxylate

Drug info:

PubChemData

Smile

CC(CCC(=C[N+]#N)O)N(CC=C)CC=C

DOS

IR

Vibrations