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

All data (experiment and calculated) in the CCCBDB for C4H6O (Furan, 2,5-dihydro-)

Other names
1-Oxa-3-cyclopentene; 3-Oxolene; 2,5-dihydrofuran;
INChI
InChI=1/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2

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   186  
Energy 298.15K   175  
Atomization Enthalpy 298.15K  158 
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles x171x
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  180 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  180 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   115  
Dipole dipole x115x
Quadrupole quadrupole  114 
Polarizability polarizability  115 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1