| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1C=CC2NC3CCNC1C23 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30135 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.246051 |
| InChI | InChI=1/C10H18N2/c1-6-2-3-7-9-8(12-7)4-5-11-10(6)9/h6-12H,2-5H2,1H3/t6-,7+,8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.398221 |
| Input SMILES | C=C1C=CC2NC3CCNC1C23 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-2-3-7-9-8(12-7)4-5-11-10(6)9/h6-12H,2-5H2,1H3/t6-,7+,8-,9-,10-/m0/s1 |
| Total Energy | -495.389216 |
| Entropy | 1.490860D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.388271 |
| Standard InChI Key | InChIKey=OXWTWTSQEXJOFZ-SVSWQMSJSA-N |
| Final Isomeric SMILES | C[C@H]1CC[C@H]2N[C@H]3CCN[C@@H]1[C@@H]23 |
| SMILES | C[C@H]1CC[C@@H]2[C@@H]3[C@H]1NCC[C@@H]3N2 |
| Gibbs energy | -495.432721 |
| Thermal correction to Energy | 0.255057 |
| Thermal correction to Enthalpy | 0.256001 |
| Thermal correction to Gibbs energy | 0.211551 |
