| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)C2(C)CCN3CC3C12 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.81594 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.304583 |
| InChI | InChI=1/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,12-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.667256 |
| Input SMILES | CC1C(C)C2(C)CCN3CC3C12 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-7-8(2)11(3)4-5-12-6-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10+,11+,12-/m0/s1 |
| Total Energy | -481.656402 |
| Entropy | 1.590340D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.655458 |
| Standard InChI Key | InChIKey=VPFYEMOYQMKJLM-FAFNCHIJSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](C)[C@@]2(C)CCN3C[C@H]3[C@@H]12 |
| SMILES | C[C@H]1[C@@H](C)[C@@]2([C@H]1[C@@H]1C[N@@]1CC2)C |
| Gibbs energy | -481.702874 |
| Thermal correction to Energy | 0.315436 |
| Thermal correction to Enthalpy | 0.316381 |
| Thermal correction to Gibbs energy | 0.268965 |
