Geometry & MOs

Info

ID:

193823

PubChem CID:

78443171

Reduced:

O3N4H11C16 (1)

Stoich.:

A3B4C11D16 (1)

Weight, g/mol:

193.122855

ΔHf, kcal/mol:

88.0

Dipole, Da:

9.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.558904

Charge, e:

 -1

Chem-info

IUPAC name:

3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=N2)NN=CC3=C(C(=CC=C3)[N+](=O)[O-])[O-]

DOS

IR

Vibrations