| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2CCCC(=C)C2NC1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.0777 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.281029 |
| InChI | InChI=1/C11H21N/c1-8-6-10-5-3-4-9(2)11(10)12-7-8/h8-12H,3-7H2,1-2H3/t8-,9-,10+,11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.583598 |
| Input SMILES | CC1=CC2CCCC(=C)C2NC1 |
| 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/h8-12H,3-7H2,1-2H3/t8-,9-,10+,11-/m1/s1 |
| Total Energy | -480.573339 |
| Entropy | 1.561529D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.572395 |
| Standard InChI Key | InChIKey=ZRDPEYSASRHRLY-CHWFTXMASA-N |
| Final Isomeric SMILES | C[C@H]1CN[C@@H]2[C@H](C)CCC[C@H]2C1 |
| SMILES | C[C@H]1CN[C@H]2[C@H](C1)CCC[C@H]2C |
| Gibbs energy | -480.618952 |
| Thermal correction to Energy | 0.291287 |
| Thermal correction to Enthalpy | 0.292232 |
| Thermal correction to Gibbs energy | 0.245674 |
