| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)CN2CCC[C@@]3(C2=O)CCN(C3)C(=O)CC4=CCCCC4 |
| Molar mass | 380.24638 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.59442 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.564267 |
| InChI | InChI=1/C24H32N2O2/c1-19-7-5-10-21(15-19)17-25-13-6-11-24(23(25)28)12-14-26(18-24)22(27)16-20-8-3-2-4-9-20/h5,7-8,10,15H,2-4,6,9,11-14,16-18H2,1H3/t24-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1185.576583 |
| Input SMILES | Cc1cccc(c1)CN1CCC[C@@]2(C1=O)CCN(C2)C(=O)CC1=CCCCC1 |
| Number of orbitals | 484 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C24H32N2O2/c1-19-7-5-10-21(15-19)17-25-13-6-11-24(23(25)28)12-14-26(18-24)22(27)16-20-8-3-2-4-9-20/h5,7-8,10,15H,2-4,6,9,11-14,16-18H2,1H3/t24-/m1/s1 |
| Total Energy | -1185.551769 |
| Entropy | 2.867852D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1185.550824 |
| Standard InChI Key | InChIKey=OKUBAUIANCZUTR-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)CN2CCC[C@]3(CCN(C3)C(=O)CC4=CCCCC4)C2=O |
| SMILES | O=C(N1CC[C@@]2(C1)CCCN(C2=O)C[C]1[CH][CH][CH][C]([CH]1)C)CC1=CCCCC1 |
| Gibbs energy | -1185.636329 |
| Thermal correction to Energy | 0.589081 |
| Thermal correction to Enthalpy | 0.590025 |
| Thermal correction to Gibbs energy | 0.504521 |
