| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(N)CC2=C1C(=C)C1CC21 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.6842 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254977 |
| InChI | InChI=1/C11H19N/c1-5-7-3-8(7)9-4-10(12)6(2)11(5)9/h5-11H,3-4,12H2,1-2H3/t5-,6+,7-,8-,9-,10+,11+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.402486 |
| Input SMILES | CC1C(N)CC2=C1C(=C)C1CC21 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-5-7-3-8(7)9-4-10(12)6(2)11(5)9/h5-11H,3-4,12H2,1-2H3/t5-,6+,7-,8-,9-,10+,11+/m1/s1 |
| Total Energy | -479.392266 |
| Entropy | 1.560959D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.391322 |
| Standard InChI Key | InChIKey=ITEWQNLPDQTCRQ-SKMMDHMHSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](N)C[C@@H]2[C@@H]3C[C@@H]3[C@@H](C)[C@@H]12 |
| SMILES | N[C@H]1C[C@H]2[C@H]([C@H]1C)[C@@H]([C@@H]1[C@H]2C1)C |
| Gibbs energy | -479.437862 |
| Thermal correction to Energy | 0.265197 |
| Thermal correction to Enthalpy | 0.266141 |
| Thermal correction to Gibbs energy | 0.219601 |
