| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(C1)CCC(C)=CC2N |
| Molar mass | 165.15175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.16396 |
| Number of basis functions | 218 |
| Zero Point Vibrational Energy | 0.303178 |
| InChI | InChI=1/C11H21N/c1-8-3-4-11(10(12)5-8)6-9(2)7-11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -481.717721 |
| Input SMILES | CC1CC2(C1)CCC(C)=CC2N |
| Number of orbitals | 218 |
| Number of virtual orbitals | 172 |
| Standard InChI | InChI=1S/C11H21N/c1-8-3-4-11(10(12)5-8)6-9(2)7-11/h8-10H,3-7,12H2,1-2H3/t8-,9-,10+,11+/m0/s1 |
| Total Energy | -481.706006 |
| Entropy | 1.666175D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -481.705062 |
| Standard InChI Key | InChIKey=OIBAXKRTOHNHPG-UKKRHICBSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@]2(C[C@@H](C)C2)[C@H](N)C1 |
| SMILES | C[C@H]1CC[C@]2([C@@H](C1)N)C[C@H](C2)C |
| Gibbs energy | -481.754739 |
| Thermal correction to Energy | 0.314892 |
| Thermal correction to Enthalpy | 0.315836 |
| Thermal correction to Gibbs energy | 0.26616 |
