| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2NC3CCCC23N1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.33648 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.29351 |
| InChI | InChI=1/C10H18N2/c1-9(2)6-8-10(12-9)5-3-4-7(10)11-8/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.72287 |
| Input SMILES | CC1(C)CC2NC3CCCC23N1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-9(2)6-8-10(12-9)5-3-4-7(10)11-8/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,10-/m0/s1 |
| Total Energy | -497.712704 |
| Entropy | 1.548616D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.71176 |
| Standard InChI Key | InChIKey=PAROJPOCKYYFSR-NRPADANISA-N |
| Final Isomeric SMILES | CC1(C)C[C@@H]2N[C@H]3CCC[C@@]23N1 |
| SMILES | CC1(C)C[C@H]2[C@]3(N1)CCC[C@@H]3N2 |
| Gibbs energy | -497.757932 |
| Thermal correction to Energy | 0.303677 |
| Thermal correction to Enthalpy | 0.304621 |
| Thermal correction to Gibbs energy | 0.258449 |
