| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCC(CC1)(C(=O)NC2(CCCCC2)C(=O)[O-])[NH3+] |
| Molar mass | 268.17869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.309 |
| Number of basis functions | 333 |
| Zero Point Vibrational Energy | 0.410192 |
| InChI | InChI=1/C14H24N2O3/c15-13(7-3-1-4-8-13)11(17)16-14(12(18)19)9-5-2-6-10-14/h1-10,15H2,(H,16,17)(H,18,19)/f/h16,18H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -877.253405 |
| Input SMILES | [O-]C(=O)C1(CCCCC1)NC(=O)C1([NH3+])CCCCC1 |
| Number of orbitals | 333 |
| Number of virtual orbitals | 260 |
| Standard InChI | InChI=1S/C14H24N2O3/c15-13(7-3-1-4-8-13)11(17)16-14(12(18)19)9-5-2-6-10-14/h1-10,15H2,(H,16,17)(H,18,19) |
| Total Energy | -877.23628 |
| Entropy | 2.124132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -877.235336 |
| Standard InChI Key | InChIKey=QOZNYWFWKQMVFH-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC1(CCCCC1)C(=O)NC2(CCCCC2)C(O)=O |
| SMILES | O=C(C1(N)CCCCC1)NC1(CCCCC1)C(=O)O |
| Gibbs energy | -877.298667 |
| Thermal correction to Energy | 0.427317 |
| Thermal correction to Enthalpy | 0.428261 |
| Thermal correction to Gibbs energy | 0.36493 |
