| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)n2c(c(c3c2nc4ccccc4n3)C(=O)OCC=C)N |
| Molar mass | 372.15863 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.91412 |
| Number of basis functions | 460 |
| Zero Point Vibrational Energy | 0.41039 |
| InChI | InChI=1/C22H20N4O2/c1-4-11-28-22(27)18-19-21(25-17-8-6-5-7-16(17)24-19)26(20(18)23)15-10-9-13(2)14(3)12-15/h4-10,12H,1,11,23H2,2-3H3 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1211.894284 |
| Input SMILES | C=CCOC(=O)c1c(N)n(c2c1nc1ccccc1n2)c1ccc(c(c1)C)C |
| Number of orbitals | 460 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C22H20N4O2/c1-4-11-28-22(27)18-19-21(25-17-8-6-5-7-16(17)24-19)26(20(18)23)15-10-9-13(2)14(3)12-15/h4-10,12H,1,11,23H2,2-3H3 |
| Total Energy | -1211.870848 |
| Entropy | 2.689988D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1211.869904 |
| Standard InChI Key | InChIKey=UJXSEFJFHKFPRU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N2[C](N)[C]([C]3[N][C]4[CH][CH][CH][CH][C]4N=C23)C(=O)OCC=C |
| SMILES | C=CCO[C]([C]1[C]2[N][C]3[CH][CH][CH][CH][C]3[N]=C2N([C]1[NH2])[C]1[CH][CH][C]([C]([CH]1)C)C)=O |
| Gibbs energy | -1211.950106 |
| Thermal correction to Energy | 0.433826 |
| Thermal correction to Enthalpy | 0.43477 |
| Thermal correction to Gibbs energy | 0.354569 |
