| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)C2CC=NN=CC=CC12 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94325 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.229766 |
| InChI | InChI=1/C9H19N3/c1-9(10)7-3-2-5-11-12-6-4-8(7)9/h7-8,11-12H,2-6,10H2,1H3/t7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.330485 |
| Input SMILES | CC1(N)C2CC=NN=CC=CC12 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H19N3/c1-9(10)7-3-2-5-11-12-6-4-8(7)9/h7-8,11-12H,2-6,10H2,1H3/t7-,8+,9+/m1/s1 |
| Total Energy | -511.320547 |
| Entropy | 1.524568D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.319603 |
| Standard InChI Key | InChIKey=FIZBERKFYFHTNK-VGMNWLOBSA-N |
| Final Isomeric SMILES | C[C@]1(N)[C@@H]2CCCNNCC[C@H]12 |
| SMILES | C[C@@]1(N)[C@@H]2[C@H]1CCCNNCC2 |
| Gibbs energy | -511.365058 |
| Thermal correction to Energy | 0.239703 |
| Thermal correction to Enthalpy | 0.240647 |
| Thermal correction to Gibbs energy | 0.195192 |
