| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CC[C@@H]([C@@H](C1)N2CCOCC2)[NH3+] |
| Molar mass | 199.18104 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.98518 |
| Number of basis functions | 256 |
| Zero Point Vibrational Energy | 0.373072 |
| InChI | InChI=1/C11H23N2O/c1-9-2-3-10(12)11(8-9)13-4-6-14-7-5-13/h9-11H,2-8H2,1,12H3/t9-,10-,11+/m0/s1 |
| Number of occupied orbitals | 55 |
| Energy at 0K | -613.104954 |
| Input SMILES | C[C@H]1CC[C@@H]([C@@H](C1)N1CCOCC1)[NH3+] |
| Number of orbitals | 256 |
| Number of virtual orbitals | 201 |
| Standard InChI | InChI=1S/C11H23N2O/c1-9-2-3-10(12)11(8-9)13-4-6-14-7-5-13/h9-11H,2-8H2,1,12H3/t9-,10-,11+/m0/s1 |
| Total Energy | -613.092102 |
| Entropy | 1.759282D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -613.091157 |
| Standard InChI Key | InChIKey=ISPBDLVEYFWJPT-GARJFASQSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]([NH3])[C@@H](C1)N2CCOCC2 |
| SMILES | C[C@H]1CC[C@@H]([C@@H](C1)N1CCOCC1)[NH3] |
| Gibbs energy | -613.14361 |
| Thermal correction to Energy | 0.385924 |
| Thermal correction to Enthalpy | 0.386868 |
| Thermal correction to Gibbs energy | 0.334416 |
