| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(N)CC2=C1CC=C2C=C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.09943 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.253667 |
| InChI | InChI=1/C11H21N/c1-3-8-4-5-9-7(2)11(12)6-10(8)9/h7-11H,3-6,12H2,1-2H3/t7-,8+,9+,10+,11+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.416557 |
| Input SMILES | CC1C(N)CC2=C1CC=C2C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-8-4-5-9-7(2)11(12)6-10(8)9/h7-11H,3-6,12H2,1-2H3/t7-,8+,9+,10+,11+/m1/s1 |
| Total Energy | -479.40562 |
| Entropy | 1.621566D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.404676 |
| Standard InChI Key | InChIKey=VRGZDEYHTRFFRZ-NMUGVGKYSA-N |
| Final Isomeric SMILES | CC[C@H]1CC[C@H]2[C@@H](C)[C@@H](N)C[C@@H]12 |
| SMILES | CC[C@H]1CC[C@@H]2[C@H]1C[C@@H]([C@@H]2C)N |
| Gibbs energy | -479.453023 |
| Thermal correction to Energy | 0.264603 |
| Thermal correction to Enthalpy | 0.265547 |
| Thermal correction to Gibbs energy | 0.2172 |
