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

All data (experiment and calculated) in the CCCBDB for C4H7NO (2-Pyrrolidinone)

Other names
α-Pyrrolidinone; α-Pyrrolidone; γ-aminobutyric acid lactam; γ-Aminobutyric lactam; γ-Aminobutyrolactam; γ-Butyrolactam; 2-Oxopyrrolidine; 2-Oxypyrrolidine; 2-Pyrol; 2-Pyrol4-aminobutyric acid lactam; 2-Pyrrolidine; 2-Pyrrolidinone; 2-Pyrrolidone; 4-Aminobutyric acid lactam; Butanoic acid, 4-amino-; Butanoic acid, 4-amino-, lactam; Butyrolactam; Lactam; LAM; Pyrrolidon; Pyrrolidone; alpha-Pyrrolidinone; alpha-Pyrrolidone; gamma-aminobutyric acid lactam; gamma-Aminobutyric lactam; gamma-Aminobutyrolactam; gamma-Butyrolactam; pyrrolidin-2-one;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   224  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x181x
Atomization Enthalpy 0K  191 
Entropy (298.15K) entropy  177 
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity  177 
Heat Capacity (Cp) Heat capacity  177 
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  193  
Internal Coordinates bond lengths bond angles  193 
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  207 
Point Group  215 
Vibrations Vibrational Frequencies vibrations  202 
Vibrational Intensities  201 
Zero-point energies  202 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  200 
Quadrupole quadrupole  195 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1