| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)C(=O)CN1c2cc(ccc2[C@@H](C1=O)N)OC |
| Molar mass | 263.12699 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8355 |
| Number of basis functions | 319 |
| Zero Point Vibrational Energy | 0.319356 |
| InChI | InChI=1/C13H17N3O3/c1-15(2)11(17)7-16-10-6-8(19-3)4-5-9(10)12(14)13(16)18/h4-6,12H,7,14H2,1-3H3/t12-/m0/s1 |
| Number of occupied orbitals | 70 |
| Energy at 0K | -889.813398 |
| Input SMILES | COc1ccc2c(c1)N(CC(=O)N(C)C)C(=O)[C@H]2N |
| Number of orbitals | 319 |
| Number of virtual orbitals | 249 |
| Standard InChI | InChI=1S/C13H17N3O3/c1-15(2)11(17)7-16-10-6-8(19-3)4-5-9(10)12(14)13(16)18/h4-6,12H,7,14H2,1-3H3/t12-/m0/s1 |
| Total Energy | -889.795556 |
| Entropy | 2.223377D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -889.794612 |
| Standard InChI Key | InChIKey=FMLJJYQQGHZDTA-LBPRGKRZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N(CC(=O)N(C)C)C(=O)[C@H]2N |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)N(CC(=O)N(C)C)C(=O)[C@H]2N |
| Gibbs energy | -889.860902 |
| Thermal correction to Energy | 0.337198 |
| Thermal correction to Enthalpy | 0.338142 |
| Thermal correction to Gibbs energy | 0.271852 |
