| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)NCC(O)COc2ccc(C)c1CCCc12 |
| Molar mass | 263.18853 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.17155 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.417754 |
| InChI | InChI=1/C16H25NO2/c1-11(2)17-9-13(18)10-19-16-8-7-12(3)14-5-4-6-15(14)16/h7-8,11,13,17-18H,4-6,9-10H2,1-3H3/t13-/m1/s1 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -824.193882 |
| Input SMILES | OC(COc1ccc(c2c1CCC2)C)CNC(C)C |
| Number of orbitals | 335 |
| Number of virtual orbitals | 263 |
| Standard InChI | InChI=1S/C16H25NO2/c1-11(2)17-9-13(18)10-19-16-8-7-12(3)14-5-4-6-15(14)16/h7-8,11,13,17-18H,4-6,9-10H2,1-3H3/t13-/m1/s1 |
| Total Energy | -824.174847 |
| Entropy | 2.332148D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -824.173903 |
| Standard InChI Key | InChIKey=JLECPPBHIADANW-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](OC[C@H](O)CNC(C)C)[C]2CCC[C]12 |
| SMILES | O[C@@H](CO[C]1[CH][CH][C]([C]2[C]1CCC2)C)CNC(C)C |
| Gibbs energy | -824.243436 |
| Thermal correction to Energy | 0.436789 |
| Thermal correction to Enthalpy | 0.437733 |
| Thermal correction to Gibbs energy | 0.368201 |
