| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2=C1C1NC1C2=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.78026 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.244213 |
| InChI | InChI=1/C10H18N2/c1-5-3-11-4-7-6(2)9-10(12-9)8(5)7/h5-12H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.398602 |
| Input SMILES | CC1CNCC2=C1C1NC1C2=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-5-3-11-4-7-6(2)9-10(12-9)8(5)7/h5-12H,3-4H2,1-2H3/t5-,6+,7+,8+,9-,10+/m0/s1 |
| Total Energy | -495.388909 |
| Entropy | 1.530236D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.387965 |
| Standard InChI Key | InChIKey=LSGFUUNFYCKAQK-NSTDSTDXSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@@H]2[C@@H](C)[C@@H]3N[C@@H]3[C@H]12 |
| SMILES | C[C@@H]1[C@H]2CNC[C@@H]([C@H]2[C@@H]2[C@H]1N2)C |
| Gibbs energy | -495.433589 |
| Thermal correction to Energy | 0.253906 |
| Thermal correction to Enthalpy | 0.25485 |
| Thermal correction to Gibbs energy | 0.209226 |
