| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2C=CC=C(C)C2(N)C1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72094 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279729 |
| InChI | InChI=1/C11H21N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.578971 |
| Input SMILES | CC1CC2C=CC=C(C)C2(N)C1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
| Total Energy | -480.568295 |
| Entropy | 1.576421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.567351 |
| Standard InChI Key | InChIKey=XERFBPWOKLCBQE-LNFKQOIKSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@H]2CCC[C@@H](C)[C@]2(N)C1 |
| SMILES | C[C@H]1C[C@@H]2[C@](C1)(N)[C@H](C)CCC2 |
| Gibbs energy | -480.614352 |
| Thermal correction to Energy | 0.290405 |
| Thermal correction to Enthalpy | 0.291349 |
| Thermal correction to Gibbs energy | 0.244348 |
