| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc2ccc(C(=O)NC1CC1)cc2c5ccc4nc(NCCN3CCOCC3)ncc4c5 |
| Molar mass | 431.23213 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93697 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.551016 |
| InChI | InChI=1/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)/f/h26,28H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1385.013669 |
| Input SMILES | Cc1ccc(cc1c1ccc2c(c1)cnc(n2)NCCN1CCOCC1)C(=O)NC1CC1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29) |
| Total Energy | -1384.986522 |
| Entropy | 3.066309D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1384.985578 |
| Standard InChI Key | InChIKey=MNEXDVSJIUQQRH-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C2=C[C]3[CH][N][C]([N][C]3C=C2)NCCN4CCOCC4)C(=O)NC5CC5 |
| SMILES | C[C]1[CH][CH][C]([CH][C]1[C]1[CH]=[CH][C]2[C]([CH]=1)[CH][N][C]([N]2)NCCN1CCOCC1)C(=O)NC1CC1 |
| Gibbs energy | -1385.077 |
| Thermal correction to Energy | 0.578162 |
| Thermal correction to Enthalpy | 0.579106 |
| Thermal correction to Gibbs energy | 0.487684 |
