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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for C24H12 (Coronene)

Other names
Hexabenzobenzene; Dibenzo(ghi,pqr)perylene;
INChI
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   152  
Energy 298.15K   3  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   152  
HOMO-LUMO Energies HOMO energies   136  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  136  
Internal Coordinates bond lengths bond angles  136 
Products of moments of inertia moments of inertia  133 
Rotational Constants rotational constants  136 
Point Group  153 
Vibrations Vibrational Frequencies vibrations  131 
Vibrational Intensities  131 
Zero-point energies  131 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   121  
Dipole dipole  0 
Quadrupole quadrupole  131 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   18  
Diagnostics   0  
Conformations   1