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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   201  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  185 
Entropy (298.15K) entropy  180 
Entropy at any temperature   180  
Integrated Heat Capacity integrated heat capacity  179 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   196  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x168  
Internal Coordinates bond lengths bond angles x168x
Products of moments of inertia moments of inertia x181x
Rotational Constants rotational constants x186x
Point Group  186 
Vibrations Vibrational Frequencies vibrations  188 
Vibrational Intensities  187 
Zero-point energies  188 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x151x
Quadrupole quadrupole  148 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   5  
Conformations   1