| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)(C)C2C3CC1(C)C2N3 |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.72887 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.304953 |
| InChI | InChI=1/C11H19N/c1-6-10(2,3)8-7-5-11(6,4)9(8)12-7/h6-9,12H,5H2,1-4H3/t6-,7-,8+,9-,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.698232 |
| Input SMILES | CC1C(C)(C)C2C3CC1(C)C2N3 |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H19N/c1-6-10(2,3)8-7-5-11(6,4)9(8)12-7/h6-9,12H,5H2,1-4H3/t6-,7-,8+,9-,11+/m0/s1 |
| Total Energy | -481.687928 |
| Entropy | 1.534429D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.686984 |
| Standard InChI Key | InChIKey=BBWASOUHHCFQJN-ZCLKDUABSA-N |
| Final Isomeric SMILES | C[C@H]1C(C)(C)[C@@H]2[C@@H]3C[C@@]1(C)[C@H]2N3 |
| SMILES | C[C@H]1C(C)(C)[C@H]2[C@H]3[C@]1(C)C[C@@H]2N3 |
| Gibbs energy | -481.732733 |
| Thermal correction to Energy | 0.315256 |
| Thermal correction to Enthalpy | 0.316201 |
| Thermal correction to Gibbs energy | 0.270451 |
