| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCN([C@H](C1)C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C |
| Molar mass | 269.18652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.63388 |
| Number of basis functions | 335 |
| Zero Point Vibrational Energy | 0.414555 |
| InChI | InChI=1/C14H25N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)/t9-,10-,11-/m0/s1/f/h15H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -877.861022 |
| Input SMILES | C[C@H]1CCN([C@H](C1)C)C(=O)N[C@H](C(C)(C)C)C(=O)[O-] |
| Number of orbitals | 335 |
| Number of virtual orbitals | 261 |
| Standard InChI | InChI=1S/C14H25N2O3/c1-9-6-7-16(10(2)8-9)13(19)15-11(12(17)18)14(3,4)5/h9-11H,6-8H2,1-5H3,(H,15,19)/t9-,10-,11-/m0/s1 |
| Total Energy | -877.841799 |
| Entropy | 2.286031D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -877.840854 |
| Standard InChI Key | InChIKey=RPICQHNCUPMQDW-DCAQKATOSA-N |
| Final Isomeric SMILES | C[C@H]1CCN([C@@H](C)C1)C(=O)N[C@@H]([C]([O])[O])C(C)(C)C |
| SMILES | C[C@H]1CCN([C@H](C1)C)[C]([NH][C@H](C(C)(C)C)[C]([O])[O])=O |
| Gibbs energy | -877.909012 |
| Thermal correction to Energy | 0.433779 |
| Thermal correction to Enthalpy | 0.434723 |
| Thermal correction to Gibbs energy | 0.366565 |
