| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC=C2C(CC(N)C12)C=C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.55225 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279556 |
| InChI | InChI=1/C11H21N/c1-3-8-6-10(12)11-7(2)4-5-9(8)11/h7-11H,3-6,12H2,1-2H3/t7-,8+,9-,10+,11-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.558694 |
| Input SMILES | CC1CC=C2C(CC(N)C12)C=C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-3-8-6-10(12)11-7(2)4-5-9(8)11/h7-11H,3-6,12H2,1-2H3/t7-,8+,9-,10+,11-/m0/s1 |
| Total Energy | -480.54776 |
| Entropy | 1.633071D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.546816 |
| Standard InChI Key | InChIKey=LEUXJEKDZOFVDG-HWUMTFDVSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@H](N)[C@H]2[C@@H](C)CC[C@@H]12 |
| SMILES | CC[C@@H]1C[C@H]([C@@H]2[C@H]1CC[C@@H]2C)N |
| Gibbs energy | -480.595506 |
| Thermal correction to Energy | 0.290491 |
| Thermal correction to Enthalpy | 0.291435 |
| Thermal correction to Gibbs energy | 0.242745 |
