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

Other names |
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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; |

INChI |
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InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) |

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 | x | ||

Enthalpy 0K | ||||

Energy 0K | 224 | |||

Energy 298.15K | 190 | |||

Atomization Enthalpy 298.15K | x | 181 | x | |

Atomization Enthalpy 0K | 191 | |||

Entropy (298.15K) | 177 | |||

Entropy at any temperature | 177 | |||

Integrated Heat Capacity | 177 | |||

Heat Capacity (Cp) | 177 | |||

Nuclear Repulsion Energy | 217 | |||

HOMO-LUMO Energies | 210 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 193 | ||

Internal Coordinates | 193 | |||

Products of moments of inertia | 200 | |||

Rotational Constants | 207 | |||

Point Group | 215 | |||

Vibrations | Vibrational Frequencies | 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 | 200 | |||

Quadrupole | 195 | |||

Polarizability | 136 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |