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

All data (experiment and calculated) in the CCCBDB for C5H12O (Propane, 2-methoxy-2-methyl-)

Other names
2-Methoxy-2-methylpropane; 2-Methyl-2-methoxypropane; Ether, tert-butyl methyl; Methyl 1,1-dimethylethyl ether; Methyl t-butyl ether; Methyl tert-butyl ether; MTBE; Propane, 2-methoxy-2-methyl-; tert-Butyl methyl ether; tert-C4H9OCH3; UN 2398; ether;
INChI
InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3

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   174  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   167  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  146 
Quadrupole quadrupole  143 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1