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

All data (experiment and calculated) in the CCCBDB for C5H4N4 (purine)

INChI
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

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   239  
Energy 298.15K   6  
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   237  
HOMO-LUMO Energies HOMO energies   237  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  237  
Internal Coordinates bond lengths bond angles  237 
Products of moments of inertia moments of inertia  226 
Rotational Constants rotational constants  230 
Point Group  238 
Vibrations Vibrational Frequencies vibrations  230 
Vibrational Intensities  230 
Zero-point energies  230 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   165  
Dipole dipole  165 
Quadrupole quadrupole  165 
Polarizability polarizability  165 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1