Geometry & MOs

Info

ID:

413815

PubChem CID:

135086765

Reduced:

N2O2H13C15 (1)

Stoich.:

A2B2C13D15 (1)

Weight, g/mol:

250.135765

ΔHf, kcal/mol:

35.78

Dipole, Da:

4.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.126157

Charge, e:

 0

Chem-info

IUPAC name:

(3E)-3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one

Drug info:

PubChemData

Smile

CO/C(=C(/C=C/C1=CC=CC2=CC=CC=C21)\[N+]#N)/O

DOS

IR

Vibrations