| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2(C=CC(N)C12)C#C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.00749 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.252169 |
| InChI | InChI=1/C11H21N/c1-4-11-6-5-8(12)9(11)10(2,3)7-11/h8-9H,4-7,12H2,1-3H3/t8-,9+,11-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.356795 |
| Input SMILES | CC1(C)CC2(C=CC(N)C12)C#C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-4-11-6-5-8(12)9(11)10(2,3)7-11/h8-9H,4-7,12H2,1-3H3/t8-,9+,11-/m1/s1 |
| Total Energy | -479.34584 |
| Entropy | 1.599296D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.344895 |
| Standard InChI Key | InChIKey=RSPPOUNCJDIVDT-WCABBAIRSA-N |
| Final Isomeric SMILES | CC[C@]12CC[C@@H](N)[C@H]1C(C)(C)C2 |
| SMILES | CC[C@@]12CC[C@H]([C@H]2C(C1)(C)C)N |
| Gibbs energy | -479.392578 |
| Thermal correction to Energy | 0.263125 |
| Thermal correction to Enthalpy | 0.264069 |
| Thermal correction to Gibbs energy | 0.216387 |
