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All data (experiment and calculated) in the CCCBDB for C4H8O2 (1,3-Dioxolane, 2-methyl-)

1907021335
Other names
1,3-Dioxolane, 2-methyl-; 2-Methyl-1,3-dioxacyclopentane; 2-Methyl-1,3-dioxolane; 2-Methyldioxolane; 2-Methyldioxole; Methyldioxolane;
INChI
InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,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   212  
Energy 298.15K   206  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  151 
Entropy (298.15K) entropy  142 
Entropy at any temperature   142  
Integrated Heat Capacity integrated heat capacity  142 
Heat Capacity (Cp) Heat capacity  142 
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  177  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants  201 
Point Group  202 
Vibrations Vibrational Frequencies vibrations  196 
Vibrational Intensities  208 
Zero-point energies  196 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole  178 
Quadrupole quadrupole  172 
Polarizability polarizability  162 
Other results Spin   0  
Number of basis functions   5  
Conformations   1