| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2NC3(C)CN1CC23 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.5675 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.294632 |
| InChI | InChI=1/C10H18N2/c1-7-3-4-9-8-5-12(7)6-10(8,2)11-9/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.717393 |
| Input SMILES | CC1CCC2NC3(C)CN1CC23 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-3-4-9-8-5-12(7)6-10(8,2)11-9/h7-9,11H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 |
| Total Energy | -497.707671 |
| Entropy | 1.503203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.706727 |
| Standard InChI Key | InChIKey=ANIFLCHPMZKCBB-QEYWKRMJSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@@]3(C)C[N@@]1C[C@@H]23 |
| SMILES | C[C@H]1CC[C@@H]2[C@@H]3C[N@]1C[C@@]3(N2)C |
| Gibbs energy | -497.751545 |
| Thermal correction to Energy | 0.304353 |
| Thermal correction to Enthalpy | 0.305298 |
| Thermal correction to Gibbs energy | 0.26048 |
