| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NCC2(CC2)CC=CC1=C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.88504 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.278451 |
| InChI | InChI=1/C11H21N/c1-9-4-3-5-11(6-7-11)8-12-10(9)2/h9-10,12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.527666 |
| Input SMILES | CC1NCC2(CC2)CC=CC1=C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-9-4-3-5-11(6-7-11)8-12-10(9)2/h9-10,12H,3-8H2,1-2H3/t9-,10-/m1/s1 |
| Total Energy | -480.516788 |
| Entropy | 1.603824D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.515843 |
| Standard InChI Key | InChIKey=QAFKIYOYHZSMQB-NXEZZACHSA-N |
| Final Isomeric SMILES | C[C@@H]1CCCC2(CC2)CN[C@@H]1C |
| SMILES | C[C@@H]1CCCC2(CN[C@@H]1C)CC2 |
| Gibbs energy | -480.563661 |
| Thermal correction to Energy | 0.289329 |
| Thermal correction to Enthalpy | 0.290273 |
| Thermal correction to Gibbs energy | 0.242456 |
