| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)N1CCC[C@H](C1)C(=O)NCC[NH3+] |
| Molar mass | 271.2134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.77238 |
| Number of basis functions | 339 |
| Zero Point Vibrational Energy | 0.447996 |
| InChI | InChI=1/C13H27N4O2/c1-13(2,3)16-12(19)17-8-4-5-10(9-17)11(18)15-7-6-14/h10H,4-9H2,1-3,14H3,(H,15,18)(H,16,19)/t10-/m1/s1/f/h15-16H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -874.941162 |
| Input SMILES | [NH3+]CCNC(=O)[C@@H]1CCCN(C1)C(=O)NC(C)(C)C |
| Number of orbitals | 339 |
| Number of virtual orbitals | 265 |
| Standard InChI | InChI=1S/C13H27N4O2/c1-13(2,3)16-12(19)17-8-4-5-10(9-17)11(18)15-7-6-14/h10H,4-9H2,1-3,14H3,(H,15,18)(H,16,19)/t10-/m1/s1 |
| Total Energy | -874.92164 |
| Entropy | 2.329029D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -874.920696 |
| Standard InChI Key | InChIKey=SQSGOUCIUIDEJJ-SNVBAGLBSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)N1CCC[C@H](C1)[C]([O])NCC[NH3] |
| SMILES | [NH3]CCN[C]([O])[C@@H]1CCCN(C1)C(=O)NC(C)(C)C |
| Gibbs energy | -874.990136 |
| Thermal correction to Energy | 0.467518 |
| Thermal correction to Enthalpy | 0.468462 |
| Thermal correction to Gibbs energy | 0.399022 |
