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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   175  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  152 
Entropy at any temperature   152  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  164 
Point Group  165 
Vibrations Vibrational Frequencies vibrations x163x
Vibrational Intensities  162 
Zero-point energies x163x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x147x
Quadrupole quadrupole  144 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1