| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n2c(n1)nc(n2)N)C)CCC(=O)N3CCN(CC3)CCC(=O)OC |
| Molar mass | 389.21754 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35685 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.498493 |
| InChI | InChI=1/C18H27N7O3/c1-12-14(13(2)25-18(20-12)21-17(19)22-25)4-5-15(26)24-10-8-23(9-11-24)7-6-16(27)28-3/h4-11H2,1-3H3,(H2,19,22)/f/h19H2 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1302.611874 |
| Input SMILES | COC(=O)CCN1CCN(CC1)C(=O)CCc1c(C)nc2n(c1C)nc(n2)N |
| Number of orbitals | 474 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C18H27N7O3/c1-12-14(13(2)25-18(20-12)21-17(19)22-25)4-5-15(26)24-10-8-23(9-11-24)7-6-16(27)28-3/h4-11H2,1-3H3,(H2,19,22) |
| Total Energy | -1302.585651 |
| Entropy | 2.953446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1302.584707 |
| Standard InChI Key | InChIKey=KZWLCEXDXBNYNX-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)CCN1CCN(CC1)C(=O)CC[C]2[C](C)[N][C]3[N][C](N)[N]N3[C]2C |
| SMILES | COC(=O)CCN1CCN(CC1)C(=O)CC[C]1[C]([N][C]2[N][C]([N][N@]2[C]1C)N)C |
| Gibbs energy | -1302.672764 |
| Thermal correction to Energy | 0.524716 |
| Thermal correction to Enthalpy | 0.52566 |
| Thermal correction to Gibbs energy | 0.437603 |
