return to home page

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

All data (experiment and calculated) in the CCCBDB for C7H16 (heptane)

Other names
n-Heptane; Dipropylmethane; heptane;
INChI
InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

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   188  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  170 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity  157 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  182 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  178 
Vibrational Intensities  177 
Zero-point energies  178 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   179  
Dipole dipole  130 
Quadrupole quadrupole  126 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   25  
Diagnostics   3  
Conformations   1