Geometry & MOs

Info

ID:

225213

PubChem CID:

85747954

Reduced:

NOSeC14H18 (1)

Stoich.:

ABCD14E18 (1)

Weight, g/mol:

206.10955

ΔHf, kcal/mol:

14.19

Dipole, Da:

1.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.783187

Charge, e:

 0

Chem-info

IUPAC name:

10,11-dihydrobenzo[a]heptalene

Drug info:

PubChemData

Smile

C1CC(C2CC1CC=[N+]2O)[Se]C3=CC=CC=C3

DOS

IR

Vibrations