| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)NC(=O)NC)[NH2+][C@H]1CCCC[C@@H]1O |
| Molar mass | 244.16612 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.28178 |
| Number of basis functions | 299 |
| Zero Point Vibrational Energy | 0.372694 |
| InChI | InChI=1/C11H22N3O3/c1-7(10(16)14-11(17)12-2)13-8-5-3-4-6-9(8)15/h7-9,15H,3-6,13H2,1-2H3,(H2,12,14,16,17)/t7-,8-,9-/m0/s1/f/h12,14H |
| Number of occupied orbitals | 66 |
| Energy at 0K | -816.765664 |
| Input SMILES | CNC(=O)NC(=O)[C@@H]([NH2+][C@H]1CCCC[C@@H]1O)C |
| Number of orbitals | 299 |
| Number of virtual orbitals | 233 |
| Standard InChI | InChI=1S/C11H22N3O3/c1-7(10(16)14-11(17)12-2)13-8-5-3-4-6-9(8)15/h7-9,15H,3-6,13H2,1-2H3,(H2,12,14,16,17)/t7-,8-,9-/m0/s1 |
| Total Energy | -816.748072 |
| Entropy | 2.200335D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -816.747128 |
| Standard InChI Key | InChIKey=YBUUKBKWXDIKEW-CIUDSAMLSA-N |
| Final Isomeric SMILES | CNC(=O)NC(=O)[C@H](C)[NH2][C@H]1CCCC[C@@H]1O |
| SMILES | CNC(=O)NC(=O)[C@@H]([NH2][C@H]1CCCC[C@@H]1O)C |
| Gibbs energy | -816.812731 |
| Thermal correction to Energy | 0.390286 |
| Thermal correction to Enthalpy | 0.39123 |
| Thermal correction to Gibbs energy | 0.325627 |
