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

All data (experiment and calculated) in the CCCBDB for C5H8O (Methyl cyclopropyl ketone)

Other names
1-Cyclopropylethanone; Acetylcyclopropane; Cyclopropyl methyl ketone; Cyclopropylethanone; Ethanone, 1-cyclopropyl-; Ketone, cyclopropyl methyl; Methyl cyclopropyl ketone;
INChI
InChI=1/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3

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   194  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  183 
Point Group  184 
Vibrations Vibrational Frequencies vibrations x180x
Vibrational Intensities  179 
Zero-point energies x180x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x160x
Quadrupole quadrupole  155 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1