Geometry & MOs

Info

ID:

162662

PubChem CID:

57417368

Reduced:

ClOC7H12 (1)

Stoich.:

ABC7D12 (1)

Weight, g/mol:

166.086804

ΔHf, kcal/mol:

-38.75

Dipole, Da:

2.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755133

Charge, e:

 -1

Chem-info

IUPAC name:

N-(1-ethynylcyclohexyl)carbamate

Drug info:

PubChemData

Smile

CCC([CH]C)(/C=C/Cl)O

DOS

IR

Vibrations