| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(=C)C=C2C3CC3C3NC123 |
| Molar mass | 159.1048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66216 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.230391 |
| InChI | InChI=1/C11H17N/c1-5-3-9-7-4-8(7)10-11(9,12-10)6(5)2/h5-10,12H,3-4H2,1-2H3/t5-,6-,7-,8+,9-,10-,11+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -478.227995 |
| Input SMILES | CC1C(=C)C=C2C3CC3C3NC123 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 163 |
| Standard InChI | InChI=1S/C11H17N/c1-5-3-9-7-4-8(7)10-11(9,12-10)6(5)2/h5-10,12H,3-4H2,1-2H3/t5-,6-,7-,8+,9-,10-,11+/m0/s1 |
| Total Energy | -478.218892 |
| Entropy | 1.487137D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -478.217948 |
| Standard InChI Key | InChIKey=QTAWVZWDDGPYKA-VLIAUWSLSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H]2[C@H]3C[C@H]3[C@@H]4N[C@]24[C@H]1C |
| SMILES | C[C@H]1C[C@@H]2[C@@]3([C@H]1C)N[C@H]3[C@H]1[C@@H]2C1 |
| Gibbs energy | -478.262287 |
| Thermal correction to Energy | 0.239494 |
| Thermal correction to Enthalpy | 0.240438 |
| Thermal correction to Gibbs energy | 0.196099 |
