Geometry & MOs

Info

ID:	404685
PubChem CID:	135069475
Reduced:	BPO2C14H21 (1)
Stoich.:	ABC2D14E21 (1)
Weight, g/mol:	165.115364
ΔH_f, kcal/mol:	21.11
Dipole, Da:	2.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776119
Charge, e:	0

Chem-info

IUPAC name:

1-(3,3-dimethylbut-1-ynyl)pyrrolidin-2-one

Drug info:

PubChemData

Smile

[B][P+](/C(=C/C1=CC=CC=C1)/CC)(OCC)OCC

DOS

IR

Vibrations