| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCCC2C3C4CN4C2C13 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.92477 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.258348 |
| InChI | InChI=1/C11H17N/c1-6-3-2-4-7-10-8-5-12(8)11(7)9(6)10/h6-11H,2-5H2,1H3/t6-,7+,8-,9-,10-,11-,12-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.338527 |
| Input SMILES | C=C1CCCC2C3C4CN4C2C13 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H17N/c1-6-3-2-4-7-10-8-5-12(8)11(7)9(6)10/h6-11H,2-5H2,1H3/t6-,7+,8-,9-,10-,11-,12-/m1/s1 |
| Total Energy | -479.330039 |
| Entropy | 1.442361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.329095 |
| Standard InChI Key | InChIKey=FSOURUBXQQNQBT-RWHZVYADSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H]2[C@@H]3[C@H]4CN4[C@H]2[C@H]13 |
| SMILES | C[C@@H]1CCC[C@@H]2[C@@H]3[C@H]1[C@H]2[C@@H]1[N@]3C1 |
| Gibbs energy | -479.372099 |
| Thermal correction to Energy | 0.266836 |
| Thermal correction to Enthalpy | 0.26778 |
| Thermal correction to Gibbs energy | 0.224776 |
