| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN(CCOC)C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 |
| Molar mass | 271.23855 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.92695 |
| Number of basis functions | 347 |
| Zero Point Vibrational Energy | 0.50068 |
| InChI | InChI=1/C15H31N2O2/c1-18-9-7-17(8-10-19-2)12-14-11-13-5-3-4-6-15(13)16-14/h13-15H,3-12,16H2,1-2H3/t13-,14-,15-/m0/s1 |
| Number of occupied orbitals | 75 |
| Energy at 0K | -843.972078 |
| Input SMILES | COCCN(C[C@@H]1C[C@H]2[C@@H]([NH2+]1)CCCC2)CCOC |
| Number of orbitals | 347 |
| Number of virtual orbitals | 272 |
| Standard InChI | InChI=1S/C15H31N2O2/c1-18-9-7-17(8-10-19-2)12-14-11-13-5-3-4-6-15(13)16-14/h13-15H,3-12,16H2,1-2H3/t13-,14-,15-/m0/s1 |
| Total Energy | -843.95263 |
| Entropy | 2.342445D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -843.951686 |
| Standard InChI Key | InChIKey=QKDFESTWBIDLAJ-KKUMJFAQSA-N |
| Final Isomeric SMILES | COCCN(CCOC)C[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2]1 |
| SMILES | COCCN(C[C@@H]1C[C@H]2[C@@H]([NH2]1)CCCC2)CCOC |
| Gibbs energy | -844.021526 |
| Thermal correction to Energy | 0.520128 |
| Thermal correction to Enthalpy | 0.521072 |
| Thermal correction to Gibbs energy | 0.451231 |
