| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CC2=C(C)CN3CCC123 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.98216 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254437 |
| InChI | InChI=1/C11H19N/c1-8-7-12-6-5-11(12)9(2)3-4-10(8)11/h8-10H,3-7H2,1-2H3/t8-,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.398543 |
| Input SMILES | CC1C=CC2=C(C)CN3CCC123 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-8-7-12-6-5-11(12)9(2)3-4-10(8)11/h8-10H,3-7H2,1-2H3/t8-,9-,10-,11-/m0/s1 |
| Total Energy | -479.388396 |
| Entropy | 1.559785D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.387452 |
| Standard InChI Key | InChIKey=GXWSDGIJILQJOS-NAKRPEOUSA-N |
| Final Isomeric SMILES | C[C@H]1CN2CC[C@@]23[C@@H](C)CC[C@@H]13 |
| SMILES | C[C@H]1C[N@]2[C@@]3([C@H]1CC[C@@H]3C)CC2 |
| Gibbs energy | -479.433957 |
| Thermal correction to Energy | 0.264584 |
| Thermal correction to Enthalpy | 0.265528 |
| Thermal correction to Gibbs energy | 0.219023 |
