DFT study on structural, electronic, and vibrational properties of the highest oxygenated fullerene C24O12

► The geometric structures and thermal stabilities of C24O12 isomers with closed- or open-pattern have been investigated. ► The kinetic stability and chemical reactivity have been studied on analyzing LUMO-HOMO energy gaps. ► The vertical ionization potential and vertical electron affinity of various isomers were computed. ► The vibrational properties and IR spectrum have been analyzed and simulated.