| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[C@](C1)(C(=O)[O-])NC(=O)NCCCOC |
| Molar mass | 271.16578 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.55252 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.392116 |
| InChI | InChI=1/C13H23N2O4/c1-10-5-3-6-13(9-10,11(16)17)15-12(18)14-7-4-8-19-2/h10H,3-9H2,1-2H3,(H2,14,15,18)/t10-,13+/m1/s1/f/h14-15H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -913.695335 |
| Input SMILES | COCCCNC(=O)N[C@]1(CCC[C@H](C1)C)C(=O)[O-] |
| Number of orbitals | 331 |
| Number of virtual orbitals | 257 |
| Standard InChI | InChI=1S/C13H23N2O4/c1-10-5-3-6-13(9-10,11(16)17)15-12(18)14-7-4-8-19-2/h10H,3-9H2,1-2H3,(H2,14,15,18)/t10-,13+/m1/s1 |
| Total Energy | -913.676191 |
| Entropy | 2.332249D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -913.675247 |
| Standard InChI Key | InChIKey=NRHIEYACJYLRLQ-MFKMUULPSA-N |
| Final Isomeric SMILES | COCCCNC(=O)N[C@]1(CCC[C@@H](C)C1)[C]([O])[O] |
| SMILES | COCCCNC(=O)N[C@]1(CCC[C@H](C1)C)[C]([O])[O] |
| Gibbs energy | -913.744783 |
| Thermal correction to Energy | 0.411259 |
| Thermal correction to Enthalpy | 0.412204 |
| Thermal correction to Gibbs energy | 0.342668 |
