| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C(=O)NCCCCCc2nc3ccccc3n2CC(=O)c4ccccc4 |
| Molar mass | 439.22598 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0333 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.554275 |
| InChI | InChI=1/C28H29N3O2/c1-21-15-17-23(18-16-21)28(33)29-19-9-3-6-14-27-30-24-12-7-8-13-25(24)31(27)20-26(32)22-10-4-2-5-11-22/h2,4-5,7-8,10-13,15-18H,3,6,9,14,19-20H2,1H3,(H,29,33)/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1389.778225 |
| Input SMILES | Cc1ccc(cc1)C(=O)NCCCCCc1nc2c(n1CC(=O)c1ccccc1)cccc2 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C28H29N3O2/c1-21-15-17-23(18-16-21)28(33)29-19-9-3-6-14-27-30-24-12-7-8-13-25(24)31(27)20-26(32)22-10-4-2-5-11-22/h2,4-5,7-8,10-13,15-18H,3,6,9,14,19-20H2,1H3,(H,29,33) |
| Total Energy | -1389.749522 |
| Entropy | 3.302532D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1389.748578 |
| Standard InChI Key | InChIKey=YJRNEWZEUHHKNU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)NCCCCCC2=N[C]3[CH][CH][CH][CH][C]3N2CC(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)C(=O)NCCCCCC1=[N][C]2[C]([CH][CH][CH][CH]2)N1CC(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1389.847043 |
| Thermal correction to Energy | 0.582978 |
| Thermal correction to Enthalpy | 0.583922 |
| Thermal correction to Gibbs energy | 0.485457 |
