| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CC(=O)N(c2cc(cc(c2O1)N)C(C)(C)C)C |
| Molar mass | 262.16813 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80638 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.380057 |
| InChI | InChI=1/C15H22N2O2/c1-9-6-13(18)17(5)12-8-10(15(2,3)4)7-11(16)14(12)19-9/h7-9H,6,16H2,1-5H3/t9-/m0/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -839.08895 |
| Input SMILES | C[C@H]1CC(=O)N(c2c(O1)c(N)cc(c2)C(C)(C)C)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C15H22N2O2/c1-9-6-13(18)17(5)12-8-10(15(2,3)4)7-11(16)14(12)19-9/h7-9H,6,16H2,1-5H3/t9-/m0/s1 |
| Total Energy | -839.070901 |
| Entropy | 2.147879D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -839.069957 |
| Standard InChI Key | InChIKey=YYVRWVIQYWCBHW-VIFPVBQESA-N |
| Final Isomeric SMILES | C[C@H]1CC(=O)N(C)[C]2[CH][C]([CH][C](N)[C]2O1)C(C)(C)C |
| SMILES | C[C@H]1CC(=O)N([C]2[C]([C]([CH][C]([CH]2)C(C)(C)C)N)O1)C |
| Gibbs energy | -839.133996 |
| Thermal correction to Energy | 0.398106 |
| Thermal correction to Enthalpy | 0.39905 |
| Thermal correction to Gibbs energy | 0.335011 |
