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

All data (experiment and calculated) in the CCCBDB for C5H8 (Bicyclo[2.1.0]pentane)

Other names
Bicyclo[2.1.0]pentane;
INChI
InChI=1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2

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   218  
Energy 298.15K   207  
Atomization Enthalpy 298.15K x195x
Atomization Enthalpy 0K  195 
Entropy (298.15K) entropy  192 
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity  192 
Heat Capacity (Cp) Heat capacity  192 
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x202x
Point Group  206 
Vibrations Vibrational Frequencies vibrations x200x
Vibrational Intensities  199 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole x153x
Quadrupole quadrupole  149 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   4  
Conformations   1