| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CC2(CC2)C(=C)CC1N |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.1743 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291889 |
| InChI | InChI=1/C10H20N2/c1-7-5-8(11)9(2,12)6-10(7)3-4-10/h7-8H,3-6,11-12H2,1-2H3/t7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.707736 |
| Input SMILES | CC1(N)CC2(CC2)C(=C)CC1N |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-5-8(11)9(2,12)6-10(7)3-4-10/h7-8H,3-6,11-12H2,1-2H3/t7-,8-,9-/m1/s1 |
| Total Energy | -497.696514 |
| Entropy | 1.605434D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.69557 |
| Standard InChI Key | InChIKey=HMUHBJNTUWEOSL-IWSPIJDZSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](N)[C@](C)(N)CC12CC2 |
| SMILES | C[C@@H]1C[C@@H](N)[C@](CC21CC2)(C)N |
| Gibbs energy | -497.743436 |
| Thermal correction to Energy | 0.303111 |
| Thermal correction to Enthalpy | 0.304055 |
| Thermal correction to Gibbs energy | 0.25619 |
