| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@]1(CCC[NH2+]C1)C(=O)NCC(=O)NCC(=O)[O-] |
| Molar mass | 271.15321 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.38787 |
| Number of basis functions | 327 |
| Zero Point Vibrational Energy | 0.372042 |
| InChI | InChI=1/C12H21N3O4/c1-2-12(4-3-5-13-8-12)11(19)15-6-9(16)14-7-10(17)18/h2-8,13H2,1H3,(H,14,16)(H,15,19)/t12-/m1/s1/f/h14-15H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -929.061066 |
| Input SMILES | CC[C@]1(CCC[NH2+]C1)C(=O)NCC(=O)NCC(=O)[O-] |
| Number of orbitals | 327 |
| Number of virtual orbitals | 254 |
| Standard InChI | InChI=1S/C12H21N3O4/c1-2-12(4-3-5-13-8-12)11(19)15-6-9(16)14-7-10(17)18/h2-8,13H2,1H3,(H,14,16)(H,15,19)/t12-/m1/s1 |
| Total Energy | -929.043038 |
| Entropy | 2.263793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -929.042094 |
| Standard InChI Key | InChIKey=ZMRKVOLEEHWDCL-GFCCVEGCSA-N |
| Final Isomeric SMILES | CC[C@]1(CCC[NH2]C1)C(=O)NC[C]([O])NCC([O])=O |
| SMILES | CC[C@]1(CCC[NH2]C1)C(=O)NC[C]([NH]C[C]([O])=O)[O] |
| Gibbs energy | -929.109589 |
| Thermal correction to Energy | 0.39007 |
| Thermal correction to Enthalpy | 0.391014 |
| Thermal correction to Gibbs energy | 0.323519 |
