| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/2\CCC(=C2N3CCOCC3)/C=N/Nc4ccc(nn4)N5CCOCC5 |
| Molar mass | 446.24302 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.36363 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.570383 |
| InChI | InChI=1/C25H30N6O2/c1-2-4-20(5-3-1)18-21-6-7-22(25(21)31-12-16-33-17-13-31)19-26-27-23-8-9-24(29-28-23)30-10-14-32-15-11-30/h1-5,8-9,18-19H,6-7,10-17H2,(H,27,28)/b21-18+,26-19+/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1439.876341 |
| Input SMILES | O1CCN(CC1)C1=C(CC/C/1=C\c1ccccc1)/C=N/Nc1ccc(nn1)N1CCOCC1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N6O2/c1-2-4-20(5-3-1)18-21-6-7-22(25(21)31-12-16-33-17-13-31)19-26-27-23-8-9-24(29-28-23)30-10-14-32-15-11-30/h1-5,8-9,18-19H,6-7,10-17H2,(H,27,28)/b21-18+,26-19+ |
| Total Energy | -1439.848985 |
| Entropy | 3.103102D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1439.848041 |
| Standard InChI Key | InChIKey=JRHFUNNXJGOFCC-YHBSDWMLSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)/C=C/2CCC(=C2N3CCOCC3)\C=N\N[C]4[N][N][C](C=C4)N5CCOCC5 |
| SMILES | O1CCN(CC1)C1=C(CC/C/1=C\[C]1[CH][CH][CH][CH][CH]1)/C=N/N[C]1[CH]=[CH][C]([N][N]1)N1CCOCC1 |
| Gibbs energy | -1439.94056 |
| Thermal correction to Energy | 0.597739 |
| Thermal correction to Enthalpy | 0.598683 |
| Thermal correction to Gibbs energy | 0.506164 |
