| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(cc(c1OC)CC=C)CNC(=O)CCCNc2ncccn2 |
| Molar mass | 370.20049 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56039 |
| Number of basis functions | 457 |
| Zero Point Vibrational Energy | 0.476863 |
| InChI | InChI=1/C20H26N4O3/c1-4-7-16-12-15(13-17(26-2)19(16)27-3)14-24-18(25)8-5-9-21-20-22-10-6-11-23-20/h4,6,10-13H,1,5,7-9,14H2,2-3H3,(H,24,25)(H,21,22,23)/f/h21,24H |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1214.395223 |
| Input SMILES | C=CCc1cc(CNC(=O)CCCNc2ncccn2)cc(c1OC)OC |
| Number of orbitals | 457 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C20H26N4O3/c1-4-7-16-12-15(13-17(26-2)19(16)27-3)14-24-18(25)8-5-9-21-20-22-10-6-11-23-20/h4,6,10-13H,1,5,7-9,14H2,2-3H3,(H,24,25)(H,21,22,23) |
| Total Energy | -1214.368857 |
| Entropy | 3.056314D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1214.367913 |
| Standard InChI Key | InChIKey=WQEVVGXEFOCZMG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](CC=C)[C]1OC)CNC(=O)CCCN[C]2[N][CH][CH][CH][N]2 |
| SMILES | C=CC[C]1[CH][C]([CH][C]([C]1OC)OC)CNC(=O)CCCN[C]1[N][CH][CH][CH][N]1 |
| Gibbs energy | -1214.459037 |
| Thermal correction to Energy | 0.503229 |
| Thermal correction to Enthalpy | 0.504173 |
| Thermal correction to Gibbs energy | 0.413049 |
