| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C[C@@H](CC(C1)(C)C)OCC[NH2+]C |
| Molar mass | 200.20144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.53239 |
| Number of basis functions | 262 |
| Zero Point Vibrational Energy | 0.404481 |
| InChI | InChI=1/C12H26NO/c1-10-7-11(14-6-5-13-4)9-12(2,3)8-10/h10-11H,5-9,13H2,1-4H3/t10-,11-/m0/s1 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -598.260618 |
| Input SMILES | C[NH2+]CCO[C@H]1C[C@H](C)CC(C1)(C)C |
| Number of orbitals | 262 |
| Number of virtual orbitals | 206 |
| Standard InChI | InChI=1S/C12H26NO/c1-10-7-11(14-6-5-13-4)9-12(2,3)8-10/h10-11H,5-9,13H2,1-4H3/t10-,11-/m0/s1 |
| Total Energy | -598.245235 |
| Entropy | 1.975247D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -598.24429 |
| Standard InChI Key | InChIKey=RLYUACOSNCFFMI-QWRGUYRKSA-N |
| Final Isomeric SMILES | C[NH2]CCO[C@H]1C[C@H](C)CC(C)(C)C1 |
| SMILES | C[NH2]CCO[C@H]1C[C@H](C)CC(C1)(C)C |
| Gibbs energy | -598.303182 |
| Thermal correction to Energy | 0.419864 |
| Thermal correction to Enthalpy | 0.420808 |
| Thermal correction to Gibbs energy | 0.361917 |
