| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1NC1=CC=CC=N1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65917 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228122 |
| InChI | InChI=1/C9H19N3/c1-9(2)7-12(9)11-8-5-3-4-6-10-8/h8,10-11H,3-7H2,1-2H3/t8-,12?/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.424117 |
| Input SMILES | CC1(C)CN1NC1=CC=CC=N1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-9(2)7-12(9)11-8-5-3-4-6-10-8/h8,10-11H,3-7H2,1-2H3/t8-,12?/m0/s1 |
| Total Energy | -511.41363 |
| Entropy | 1.607781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.412686 |
| Standard InChI Key | InChIKey=YOYHRAFQRKORPP-KBPLZSHQSA-N |
| Final Isomeric SMILES | CC1(C)CN1N[C@H]2CCCCN2 |
| SMILES | CC1(C)CN1N[C@H]1CCCCN1 |
| Gibbs energy | -511.460622 |
| Thermal correction to Energy | 0.238609 |
| Thermal correction to Enthalpy | 0.239553 |
| Thermal correction to Gibbs energy | 0.191617 |
