| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC2NC3(C)CNC2C13 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.54355 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.295878 |
| InChI | InChI=1/C10H18N2/c1-6-3-4-7-9-8(6)10(2,12-7)5-11-9/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.742652 |
| Input SMILES | CC1CCC2NC3(C)CNC2C13 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-3-4-7-9-8(6)10(2,12-7)5-11-9/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9+,10+/m0/s1 |
| Total Energy | -497.733065 |
| Entropy | 1.492772D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.732121 |
| Standard InChI Key | InChIKey=TVAYOWHQHYNUPQ-SQXHDICFSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@]3(C)CN[C@H]2[C@H]13 |
| SMILES | C[C@H]1CC[C@@H]2[C@@H]3[C@H]1[C@@](C)(CN3)N2 |
| Gibbs energy | -497.776628 |
| Thermal correction to Energy | 0.305465 |
| Thermal correction to Enthalpy | 0.306409 |
| Thermal correction to Gibbs energy | 0.261903 |
