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

All data (experiment and calculated) in the CCCBDB for C12H10 (Heptalene)

Other names
Bicyclo[5.5.0]dodecahexaene;
INChI
InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H

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   244  
Energy 298.15K   8  
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   245  
HOMO-LUMO Energies HOMO energies   238  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  239  
Internal Coordinates bond lengths bond angles  239 
Products of moments of inertia moments of inertia  224 
Rotational Constants rotational constants  230 
Point Group  246 
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   170  
Dipole dipole  223 
Quadrupole quadrupole  202 
Polarizability polarizability  170 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1