| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2CC3C(C)C(N)CC3N12 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.60886 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.294741 |
| InChI | InChI=1/C10H18N2/c1-5-7-3-9-6(2)12(9)10(7)4-8(5)11/h5-10H,3-4,11H2,1-2H3/t5-,6+,7+,8+,9-,10-,12+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.695848 |
| Input SMILES | CC1C2CC3C(C)C(N)CC3N12 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-5-7-3-9-6(2)12(9)10(7)4-8(5)11/h5-10H,3-4,11H2,1-2H3/t5-,6+,7+,8+,9-,10-,12+/m1/s1 |
| Total Energy | -497.685603 |
| Entropy | 1.547007D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.684659 |
| Standard InChI Key | InChIKey=ITXOVONWJQPCCP-YIZBMTIZSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](N)C[C@@H]2[C@H]1C[C@@H]3[C@H](C)N23 |
| SMILES | C[C@H]1[C@@H](N)C[C@@H]2[C@H]1C[C@H]1[N@@]2[C@H]1C |
| Gibbs energy | -497.730783 |
| Thermal correction to Energy | 0.304986 |
| Thermal correction to Enthalpy | 0.30593 |
| Thermal correction to Gibbs energy | 0.259806 |
