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

All data (experiment and calculated) in the CCCBDB for C2H5OO (ethylperoxy radical)

INChI
InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   253  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   252  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  251  
Internal Coordinates bond lengths bond angles  251 
Products of moments of inertia moments of inertia  243 
Rotational Constants rotational constants  248 
Point Group  253 
Vibrations Vibrational Frequencies vibrations x248x
Vibrational Intensities  227 
Zero-point energies  248 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   156  
Dipole dipole  156 
Quadrupole quadrupole  156 
Polarizability polarizability  146 
Other results Spin   252  
Number of basis functions   24  
Diagnostics   0  
Conformations   1