Geometry & MOs

Info

ID:	384014
PubChem CID:	134976171
Reduced:	NO3C22H30 (1)
Stoich.:	AB3C22D30 (1)
Weight, g/mol:	178.062994
ΔH_f, kcal/mol:	-28.36
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.117416
Charge, e:	0

Chem-info

IUPAC name:

(2S,5S)-2,4-dimethyl-8-oxatricyclo[4.3.0.02,5]non-3-ene-7,9-dione

Drug info:

PubChemData

Smile

CCCCC1=C(C1(C2CCC(N2[O])(C)C)C(=O)OCC)C3=CC=CC=C3

DOS

IR

Vibrations