| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CN(C1C)C1=CC=CN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.01211 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229804 |
| InChI | InChI=1/C9H19N3/c1-7-8(2)12(6-11-7)9-4-3-5-10-9/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.468618 |
| Input SMILES | CC1N=CN(C1C)C1=CC=CN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-7-8(2)12(6-11-7)9-4-3-5-10-9/h7-11H,3-6H2,1-2H3/t7-,8+,9-/m1/s1 |
| Total Energy | -511.45833 |
| Entropy | 1.607446D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.457386 |
| Standard InChI Key | InChIKey=KYKOKLQLUAWURW-HRDYMLBCSA-N |
| Final Isomeric SMILES | C[C@H]1NCN([C@H]1C)[C@@H]2CCCN2 |
| SMILES | C[C@H]1NC[N@]([C@H]1C)[C@@H]1CCCN1 |
| Gibbs energy | -511.505312 |
| Thermal correction to Energy | 0.240091 |
| Thermal correction to Enthalpy | 0.241035 |
| Thermal correction to Gibbs energy | 0.193109 |
