Geometry & MOs

Info

ID:

410630

PubChem CID:

135083430

Reduced:

OZrC22H33 (1)

Stoich.:

ABC22D33 (1)

Weight, g/mol:

366.08741

ΔHf, kcal/mol:

115.89

Dipole, Da:

2.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.346669

Charge, e:

 0

Chem-info

IUPAC name:

None

Drug info:

PubChemData

Smile

CC1=C([C](C(=C1C)C)C)C.CC(O)(C)C.C\1=C\C=C/C=C\C=C1.[Zr]

DOS

IR

Vibrations