| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2CC(C=C)=CC2NC1 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.95087 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254646 |
| InChI | InChI=1/C11H21N/c1-3-9-5-10-4-8(2)7-12-11(10)6-9/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.409177 |
| Input SMILES | CC1=CC2CC(C=C)=CC2NC1 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-9-5-10-4-8(2)7-12-11(10)6-9/h8-12H,3-7H2,1-2H3/t8-,9+,10-,11-/m1/s1 |
| Total Energy | -479.398801 |
| Entropy | 1.580312D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.397857 |
| Standard InChI Key | InChIKey=YIIHTIAZDVGCKN-LMLFDSFASA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@H]2C[C@@H](C)CN[C@@H]2C1 |
| SMILES | CC[C@H]1C[C@@H]2[C@@H](C1)NC[C@@H](C2)C |
| Gibbs energy | -479.444974 |
| Thermal correction to Energy | 0.265023 |
| Thermal correction to Enthalpy | 0.265967 |
| Thermal correction to Gibbs energy | 0.21885 |
