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

All data (experiment and calculated) in the CCCBDB for C4H10O (Methyl propyl ether)

Other names
1-Methoxypropane; α-Methoxy propane; Ether, methyl propyl; Methyl n-propyl ether; Methyl propyl ether; Metopryl; n-C3H7OCH3; Neothyl; Propane, 1-methoxy-; UN 2612; ether; alpha-Methoxy propane;
INChI
InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3

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   199  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x167x
Atomization Enthalpy 0K  174 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity  163 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x166  
Internal Coordinates bond lengths bond angles x166x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  187 
Vibrations Vibrational Frequencies vibrations  183 
Vibrational Intensities  182 
Zero-point energies  183 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  159 
Quadrupole quadrupole  152 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1