| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2=C1C1NC1C=C2 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55359 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.245439 |
| InChI | InChI=1/C10H18N2/c1-6-4-11-5-7-2-3-8-10(12-8)9(6)7/h6-12H,2-5H2,1H3/t6-,7+,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.405573 |
| Input SMILES | CC1CNCC2=C1C1NC1C=C2 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-4-11-5-7-2-3-8-10(12-8)9(6)7/h6-12H,2-5H2,1H3/t6-,7+,8-,9+,10-/m0/s1 |
| Total Energy | -495.396171 |
| Entropy | 1.513835D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.395227 |
| Standard InChI Key | InChIKey=HNKXNDNIRFUTNZ-LRPJSKTQSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@H]2CC[C@@H]3N[C@@H]3[C@H]12 |
| SMILES | C[C@H]1CNC[C@@H]2[C@@H]1[C@H]1N[C@H]1CC2 |
| Gibbs energy | -495.440362 |
| Thermal correction to Energy | 0.254841 |
| Thermal correction to Enthalpy | 0.255786 |
| Thermal correction to Gibbs energy | 0.21065 |
