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

All data (experiment and calculated) in the CCCBDB for C5H6 (Cyclopropylacetylene)

Other names
Cyclopropane,ethynyl-; Cyclopropylacetylene; ethynylcyclopropane;
INChI
InChI=1/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2

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   191  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  185 
Entropy (298.15K) entropy  179 
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x203x
Point Group  203 
Vibrations Vibrational Frequencies vibrations  203 
Vibrational Intensities  202 
Zero-point energies  203 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x162x
Quadrupole quadrupole  157 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1