| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2(N)C3CC(N3)C2C1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.5569 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.295837 |
| InChI | InChI=1/C10H18N2/c1-6-2-3-10(11)7(4-6)8-5-9(10)12-8/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.700462 |
| Input SMILES | CC1CCC2(N)C3CC(N3)C2C1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-2-3-10(11)7(4-6)8-5-9(10)12-8/h6-9,12H,2-5,11H2,1H3/t6-,7+,8-,9+,10-/m0/s1 |
| Total Energy | -497.690684 |
| Entropy | 1.524032D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.68974 |
| Standard InChI Key | InChIKey=PPGFHJDBQDTFPE-LRPJSKTQSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@@]2(N)[C@H]3C[C@H](N3)[C@H]2C1 |
| SMILES | C[C@H]1CC[C@@]2([C@H](C1)[C@@H]1C[C@H]2N1)N |
| Gibbs energy | -497.735179 |
| Thermal correction to Energy | 0.305615 |
| Thermal correction to Enthalpy | 0.306559 |
| Thermal correction to Gibbs energy | 0.26112 |
