| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)N2CCN(CC2)CN3C(=O)C4(CC[NH+](CC4)C)NC3=O |
| Molar mass | 386.2556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15902 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.567247 |
| InChI | InChI=1/C21H32N5O2/c1-16-5-4-6-18(17(16)2)25-13-11-24(12-14-25)15-26-19(27)21(22-20(26)28)7-9-23(3)10-8-21/h4-6,23H,7-15H2,1-3H3,(H,22,28)/f/h22H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1235.104186 |
| Input SMILES | C[NH+]1CCC2(CC1)NC(=O)N(C2=O)CN1CCN(CC1)c1cccc(c1C)C |
| Number of orbitals | 484 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C21H32N5O2/c1-16-5-4-6-18(17(16)2)25-13-11-24(12-14-25)15-26-19(27)21(22-20(26)28)7-9-23(3)10-8-21/h4-6,23H,7-15H2,1-3H3,(H,22,28) |
| Total Energy | -1235.079089 |
| Entropy | 2.834177D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1235.078144 |
| Standard InChI Key | InChIKey=HXGXTMVZBHCGTM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([C]1C)N2CCN(CC2)CN3C(=O)NC4(CC[NH](C)CC4)C3=O |
| SMILES | C[NH]1CCC2(CC1)NC(=O)N(C2=O)CN1CCN(CC1)[C]1[CH][CH][CH][C]([C]1C)C |
| Gibbs energy | -1235.162645 |
| Thermal correction to Energy | 0.592344 |
| Thermal correction to Enthalpy | 0.593288 |
| Thermal correction to Gibbs energy | 0.508787 |
