| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CNCC2C3NCC3CC12 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.42546 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.271038 |
| InChI | InChI=1/C10H18N2/c1-6-3-11-5-9-8(6)2-7-4-12-10(7)9/h6-12H,2-5H2,1H3/t6-,7-,8+,9+,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.549059 |
| Input SMILES | C=C1CNCC2C3NCC3CC12 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-3-11-5-9-8(6)2-7-4-12-10(7)9/h6-12H,2-5H2,1H3/t6-,7-,8+,9+,10+/m1/s1 |
| Total Energy | -496.539722 |
| Entropy | 1.513030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.538777 |
| Standard InChI Key | InChIKey=VZDMJLOUAPZNCJ-ZJDVBMNYSA-N |
| Final Isomeric SMILES | C[C@@H]1CNC[C@H]2[C@H]1C[C@@H]3CN[C@H]23 |
| SMILES | C[C@@H]1CNC[C@H]2[C@H]1C[C@H]1[C@@H]2NC1 |
| Gibbs energy | -496.583888 |
| Thermal correction to Energy | 0.280375 |
| Thermal correction to Enthalpy | 0.281319 |
| Thermal correction to Gibbs energy | 0.236209 |
