| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CNC1C1NC1CCN |
| Molar mass | 170.15315 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.81595 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.292033 |
| InChI | InChI=1/C8H18N4/c1-8(10)4-11-7(8)6-5(12-6)2-3-9/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -530.828607 |
| Input SMILES | CC1(N)CNC1C1NC1CCN |
| Number of orbitals | 216 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(10)4-11-7(8)6-5(12-6)2-3-9/h5-7,11-12H,2-4,9-10H2,1H3/t5-,6-,7-,8+/m0/s1 |
| Total Energy | -530.816084 |
| Entropy | 1.776522D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -530.81514 |
| Standard InChI Key | InChIKey=KORKSBQZSCURQX-DKXJUACHSA-N |
| Final Isomeric SMILES | C[C@@]1(N)CN[C@H]1[C@H]2N[C@H]2CCN |
| SMILES | NCC[C@@H]1N[C@@H]1[C@@H]1NC[C@@]1(C)N |
| Gibbs energy | -530.868107 |
| Thermal correction to Energy | 0.304556 |
| Thermal correction to Enthalpy | 0.305501 |
| Thermal correction to Gibbs energy | 0.252534 |
