| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc4cc(/C=C/C(=O)NCCCNc2c1CCCCc1nc3ccccc23)ccc4O |
| Molar mass | 431.22089 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.27085 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.54909 |
| InChI | InChI=1/C26H29N3O3/c1-32-24-17-18(11-13-23(24)30)12-14-25(31)27-15-6-16-28-26-19-7-2-4-9-21(19)29-22-10-5-3-8-20(22)26/h2,4,7,9,11-14,17,30H,3,5-6,8,10,15-16H2,1H3,(H,27,31)(H,28,29)/b14-12+/f/h27-28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1388.859455 |
| Input SMILES | COc1cc(/C=C/C(=O)NCCCNc2c3CCCCc3nc3c2cccc3)ccc1O |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H29N3O3/c1-32-24-17-18(11-13-23(24)30)12-14-25(31)27-15-6-16-28-26-19-7-2-4-9-21(19)29-22-10-5-3-8-20(22)26/h2,4,7,9,11-14,17,30H,3,5-6,8,10,15-16H2,1H3,(H,27,31)(H,28,29)/b14-12+ |
| Total Energy | -1388.831585 |
| Entropy | 3.155157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1388.830641 |
| Standard InChI Key | InChIKey=WCIMPGNOMNOHJN-WYMLVPIESA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1O)\C=C\C(=O)NCCCNC2=C3CCCC[C]3[N][C]4C=CC=C[C]24 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1O)/C=C/C(=O)NCCCN[C]1=[C]2[C]([N][C]3[C]1[CH]=[CH][CH]=[CH]3)CCCC2 |
| Gibbs energy | -1388.924712 |
| Thermal correction to Energy | 0.57696 |
| Thermal correction to Enthalpy | 0.577904 |
| Thermal correction to Gibbs energy | 0.483833 |
