| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)N1C(=O)c2cc3c(n2C[C@@]1(C)C(=O)NC4CCCCCCC4)cco3 |
| Molar mass | 399.25219 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61997 |
| Number of basis functions | 501 |
| Zero Point Vibrational Energy | 0.58206 |
| InChI | InChI=1/C23H33N3O3/c1-4-16(2)26-21(27)19-14-20-18(12-13-29-20)25(19)15-23(26,3)22(28)24-17-10-8-6-5-7-9-11-17/h12-14,16-17H,4-11,15H2,1-3H3,(H,24,28)/t16-,23+/m1/s1/f/h24H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1277.515947 |
| Input SMILES | CC[C@H](N1C(=O)c2cc3c(n2C[C@@]1(C)C(=O)NC1CCCCCCC1)cco3)C |
| Number of orbitals | 501 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C23H33N3O3/c1-4-16(2)26-21(27)19-14-20-18(12-13-29-20)25(19)15-23(26,3)22(28)24-17-10-8-6-5-7-9-11-17/h12-14,16-17H,4-11,15H2,1-3H3,(H,24,28)/t16-,23+/m1/s1 |
| Total Energy | -1277.490219 |
| Entropy | 2.796244D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1277.489275 |
| Standard InChI Key | InChIKey=LACWXVBXDHILHN-MWTRTKDXSA-N |
| Final Isomeric SMILES | CC[C@@H](C)N1C(=O)[C]2[CH][C]3OC=C[C]3N2C[C@@]1(C)C(=O)NC4CCCCCCC4 |
| SMILES | CC[C@H](N1C(=O)[C]2[CH][C]3[C]([CH]=CO3)[N@@]2C[C@@]1(C)[C]([NH]C1CCCCCCC1)=O)C |
| Gibbs energy | -1277.572645 |
| Thermal correction to Energy | 0.607788 |
| Thermal correction to Enthalpy | 0.608733 |
| Thermal correction to Gibbs energy | 0.525362 |
