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

All data (experiment and calculated) in the CCCBDB for C8H8 (cubane)

INChI
InChI=1/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H

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   200  
Energy 298.15K   188  
Atomization Enthalpy 298.15K x182x
Atomization Enthalpy 0K  182 
Entropy (298.15K) entropy  178 
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity  178 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x176  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x193x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x193x
Vibrational Intensities  191 
Zero-point energies x193x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x166x
Quadrupole quadrupole  139 
Polarizability polarizability  88 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   3  
Conformations   1