Geometry & MOs

Info

ID:

144873

PubChem CID:

53426782

Reduced:

NC14H20 (1)

Stoich.:

AB14C20 (1)

Weight, g/mol:

250.156895

ΔHf, kcal/mol:

29.01

Dipole, Da:

1.86

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758524

Charge, e:

 0

Chem-info

IUPAC name:

(3-but-2-enoyl-2,4,4-trimethylcyclohex-2-en-1-yl) acetate

Drug info:

PubChemData

Smile

CCCC1(CC[N+]CC1)C2=CC=CC=C2

DOS

IR

Vibrations