| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN(CCN3CCN(c1cccc2ccccc12)CC3)C5CCc4ccc(O)cc4C5 |
| Molar mass | 443.29366 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47222 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.65806 |
| InChI | InChI=1/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3/t26-/m0/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1357.257893 |
| Input SMILES | CCCN(C1CCc2c(C1)cc(cc2)O)CCN1CCN(CC1)c1cccc2c1cccc2 |
| Number of orbitals | 569 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3/t26-/m0/s1 |
| Total Energy | -1357.22976 |
| Entropy | 3.091531D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1357.228816 |
| Standard InChI Key | InChIKey=JCZBIVTZYYLWOL-SANMLTNESA-N |
| Final Isomeric SMILES | CCCN(CCN1CCN(CC1)[C]2[CH]C=C[C]3C=CC=C[C]23)[C@H]4CC[C]5[CH][CH][C](O)[CH][C]5C4 |
| SMILES | CCCN([C@H]1CC[C]2[C]([CH][C]([CH][CH]2)O)C1)CCN1CC[N@](CC1)[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1357.32099 |
| Thermal correction to Energy | 0.686193 |
| Thermal correction to Enthalpy | 0.687137 |
| Thermal correction to Gibbs energy | 0.594963 |
