| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1cc(cc2c1O[C@@H](C(=O)N2C)C(C)C)N |
| Molar mass | 262.16813 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27141 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.379496 |
| InChI | InChI=1/C15H22N2O2/c1-8(2)11-6-10(16)7-12-14(11)19-13(9(3)4)15(18)17(12)5/h6-9,13H,16H2,1-5H3/t13-/m1/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -839.094843 |
| Input SMILES | Nc1cc(C(C)C)c2c(c1)N(C)C(=O)[C@H](O2)C(C)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C15H22N2O2/c1-8(2)11-6-10(16)7-12-14(11)19-13(9(3)4)15(18)17(12)5/h6-9,13H,16H2,1-5H3/t13-/m1/s1 |
| Total Energy | -839.076176 |
| Entropy | 2.213215D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -839.075232 |
| Standard InChI Key | InChIKey=XJQPAQCYLJYGCJ-CYBMUJFWSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][C](N)[CH][C]2[C]1O[C@H](C(C)C)C(=O)N2C |
| SMILES | N[C]1[CH][C]([C]2[C]([CH]1)N(C)C(=O)[C@H](O2)C(C)C)C(C)C |
| Gibbs energy | -839.141219 |
| Thermal correction to Energy | 0.398163 |
| Thermal correction to Enthalpy | 0.399108 |
| Thermal correction to Gibbs energy | 0.333121 |
