| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CN(C1)C1=NCC(N)C1 |
| Molar mass | 168.1375 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.2513 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.267359 |
| InChI | InChI=1/C8H18N4/c1-8(10)4-12(5-8)7-2-6(9)3-11-7/h6-7,11H,2-5,9-10H2,1H3/t6-,7+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -529.736556 |
| Input SMILES | CC1(N)CN(C1)C1=NCC(N)C1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C8H18N4/c1-8(10)4-12(5-8)7-2-6(9)3-11-7/h6-7,11H,2-5,9-10H2,1H3/t6-,7+/m0/s1 |
| Total Energy | -529.724994 |
| Entropy | 1.686031D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -529.72405 |
| Standard InChI Key | InChIKey=SFUISVCXKIVMQO-NKWVEPMBSA-N |
| Final Isomeric SMILES | C[C@]1(N)CN(C1)[C@@H]2C[C@H](N)CN2 |
| SMILES | N[C@@H]1CN[C@@H](C1)[N@@]1C[C@](C1)(C)N |
| Gibbs energy | -529.774319 |
| Thermal correction to Energy | 0.278921 |
| Thermal correction to Enthalpy | 0.279865 |
| Thermal correction to Gibbs energy | 0.229597 |
