| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)OC(=O)c1c2c(sc1N)CCCC2 |
| Molar mass | 253.11365 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.3876 |
| Number of basis functions | 297 |
| Zero Point Vibrational Energy | 0.328361 |
| InChI | InChI=1/C13H19NO2S/c1-3-8(2)16-13(15)11-9-6-4-5-7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3/t8-/m1/s1 |
| Number of occupied orbitals | 68 |
| Energy at 0K | -1104.74017 |
| Input SMILES | CC[C@H](OC(=O)c1c(N)sc2c1CCCC2)C |
| Number of orbitals | 297 |
| Number of virtual orbitals | 229 |
| Standard InChI | InChI=1S/C13H19NO2S/c1-3-8(2)16-13(15)11-9-6-4-5-7-10(9)17-12(11)14/h8H,3-7,14H2,1-2H3/t8-/m1/s1 |
| Total Energy | -1104.723666 |
| Entropy | 2.081704D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1104.722722 |
| Standard InChI Key | InChIKey=AATLUXISVORLDM-MRVPVSSYSA-N |
| Final Isomeric SMILES | CC[C@@H](C)OC(=O)[C]1[C](N)SC2=C1CCCC2 |
| SMILES | CC[C@H](OC(=O)[C]1[C](SC2=[C]1CCCC2)N)C |
| Gibbs energy | -1104.784788 |
| Thermal correction to Energy | 0.344865 |
| Thermal correction to Enthalpy | 0.345809 |
| Thermal correction to Gibbs energy | 0.283743 |
