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

All data (experiment and calculated) in the CCCBDB for C2H4CO3 (Ethylene carbonate)

Other names
1,3-Dioxolan-2-one; 1,3-Dioxacyclopentan-2-one;
INChI
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2

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   730  
Energy 298.15K   20  
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   733  
HOMO-LUMO Energies HOMO energies   659  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  699  
Internal Coordinates bond lengths bond angles  699 
Products of moments of inertia moments of inertia  679 
Rotational Constants rotational constants  695 
Point Group  735 
Vibrations Vibrational Frequencies vibrations  686 
Vibrational Intensities  654 
Zero-point energies  686 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   446  
Dipole dipole  556 
Quadrupole quadrupole  494 
Polarizability polarizability  443 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   2 x