| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H](COC1CCCCC1)[NH3+] |
| Molar mass | 200.20144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.74192 |
| Number of basis functions | 262 |
| Zero Point Vibrational Energy | 0.404611 |
| InChI | InChI=1/C12H26NO/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3,13H3/t11-/m1/s1 |
| Number of occupied orbitals | 56 |
| Energy at 0K | -598.266688 |
| Input SMILES | [NH3+][C@@H](C(C)(C)C)COC1CCCCC1 |
| Number of orbitals | 262 |
| Number of virtual orbitals | 206 |
| Standard InChI | InChI=1S/C12H26NO/c1-12(2,3)11(13)9-14-10-7-5-4-6-8-10/h10-11H,4-9H2,1-3,13H3/t11-/m1/s1 |
| Total Energy | -598.251368 |
| Entropy | 1.994063D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -598.250424 |
| Standard InChI Key | InChIKey=JFCANYVVERLCBC-LLVKDONJSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@H]([NH3])COC1CCCCC1 |
| SMILES | [NH3][C@@H](C(C)(C)C)COC1CCCCC1 |
| Gibbs energy | -598.309877 |
| Thermal correction to Energy | 0.419931 |
| Thermal correction to Enthalpy | 0.420876 |
| Thermal correction to Gibbs energy | 0.361422 |
