| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN[C@H](C[NH+](CCCOC)CCOC)C(=O)N |
| Molar mass | 276.22872 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.44996 |
| Number of basis functions | 345 |
| Zero Point Vibrational Energy | 0.481203 |
| InChI | InChI=1/C13H30N3O3/c1-4-6-15-12(13(14)17)11-16(8-10-19-3)7-5-9-18-2/h12,15-16H,4-11H2,1-3H3,(H2,14,17)/t12-/m1/s1/f/h14H2 |
| Number of occupied orbitals | 76 |
| Energy at 0K | -896.991118 |
| Input SMILES | CCCN[C@@H](C(=O)N)C[NH+](CCCOC)CCOC |
| Number of orbitals | 345 |
| Number of virtual orbitals | 269 |
| Standard InChI | InChI=1S/C13H30N3O3/c1-4-6-15-12(13(14)17)11-16(8-10-19-3)7-5-9-18-2/h12,15-16H,4-11H2,1-3H3,(H2,14,17)/t12-/m1/s1 |
| Total Energy | -896.967963 |
| Entropy | 2.716384D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -896.967019 |
| Standard InChI Key | InChIKey=PFTATECLAIQXSH-GFCCVEGCSA-N |
| Final Isomeric SMILES | CCCN[C@H](C[NH](CCCOC)CCOC)C(N)=O |
| SMILES | CCCN[C@@H](C(=O)N)C[NH](CCCOC)CCOC |
| Gibbs energy | -897.048008 |
| Thermal correction to Energy | 0.504358 |
| Thermal correction to Enthalpy | 0.505302 |
| Thermal correction to Gibbs energy | 0.424313 |
