| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2=C1C1C(N)C1C2 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.46027 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.26963 |
| InChI | InChI=1/C10H18N2/c1-5-3-12-4-6-2-7-9(8(5)6)10(7)11/h5-10,12H,2-4,11H2,1H3/t5-,6-,7-,8+,9-,10-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.56322 |
| Input SMILES | CC1CNCC2=C1C1C(N)C1C2 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-5-3-12-4-6-2-7-9(8(5)6)10(7)11/h5-10,12H,2-4,11H2,1H3/t5-,6-,7-,8+,9-,10-/m0/s1 |
| Total Energy | -496.55299 |
| Entropy | 1.565454D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.552046 |
| Standard InChI Key | InChIKey=XOMSGMUFDXXKLL-IIZWTSTJSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@@H]2C[C@@H]3[C@H](N)[C@@H]3[C@H]12 |
| SMILES | C[C@H]1CNC[C@H]2[C@@H]1[C@H]1[C@H]([C@H]1C2)N |
| Gibbs energy | -496.59872 |
| Thermal correction to Energy | 0.279859 |
| Thermal correction to Enthalpy | 0.280804 |
| Thermal correction to Gibbs energy | 0.23413 |
