| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CN2NCC(CC2=N1)C=C |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.69537 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.230168 |
| InChI | InChI=1/C9H19N3/c1-3-8-4-9-11-7(2)6-12(9)10-5-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.433699 |
| Input SMILES | CC1=CN2NCC(CC2=N1)C=C |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-8-4-9-11-7(2)6-12(9)10-5-8/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m0/s1 |
| Total Energy | -511.423258 |
| Entropy | 1.607178D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.422314 |
| Standard InChI Key | InChIKey=QIBWAGRCWPYMHN-YIZRAAEISA-N |
| Final Isomeric SMILES | CC[C@H]1CNN2C[C@H](C)N[C@@H]2C1 |
| SMILES | CC[C@H]1CN[N@]2[C@@H](C1)N[C@H](C2)C |
| Gibbs energy | -511.470232 |
| Thermal correction to Energy | 0.240608 |
| Thermal correction to Enthalpy | 0.241552 |
| Thermal correction to Gibbs energy | 0.193634 |
