| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCCOc3cccc4c3cccc4 |
| Molar mass | 485.30423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56256 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.696243 |
| InChI | InChI=1/C31H45N3O2/c1-3-24(4-2)31(35)32-21-11-5-6-20-30-33-27-17-9-10-18-28(27)34(30)22-13-23-36-29-19-12-15-25-14-7-8-16-26(25)29/h7,9-10,12,14-15,17-18,24-26,29H,3-6,8,11,13,16,19-23H2,1-2H3,(H,32,35)/t25-,26-,29-/m1/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1509.060217 |
| Input SMILES | CCC(C(=O)NCCCCCc1nc2c(n1CCCOc1cccc3c1cccc3)cccc2)CC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C31H45N3O2/c1-3-24(4-2)31(35)32-21-11-5-6-20-30-33-27-17-9-10-18-28(27)34(30)22-13-23-36-29-19-12-15-25-14-7-8-16-26(25)29/h7,9-10,12,14-15,17-18,24-26,29H,3-6,8,11,13,16,19-23H2,1-2H3,(H,32,35)/t25-,26-,29-/m1/s1 |
| Total Energy | -1509.026942 |
| Entropy | 3.621332D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1509.025997 |
| Standard InChI Key | InChIKey=QJHMAOQIYNRXSN-WWPJHQMMSA-N |
| Final Isomeric SMILES | CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCCO[C@@H]3CC=C[C@H]4C=CCC[C@@H]34 |
| SMILES | CCC(C(=O)NCCCCCc1nc2c(n1CCCO[C@@H]1CC=C[C@@H]3[C@H]1CCC=C3)cccc2)CC |
| Gibbs energy | -1509.133967 |
| Thermal correction to Energy | 0.729519 |
| Thermal correction to Enthalpy | 0.730463 |
| Thermal correction to Gibbs energy | 0.622493 |
