| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NN2C=CN=C2C=C1C=C |
| Molar mass | 159.07965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.31439 |
| Number of basis functions | 198 |
| Zero Point Vibrational Energy | 0.179901 |
| InChI | InChI=1/C9H19N3/c1-3-8-6-9-10-4-5-12(9)11-7(8)2/h7-11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 42 |
| Energy at 0K | -509.164855 |
| Input SMILES | CC1=NN2C=CN=C2C=C1C=C |
| Number of orbitals | 198 |
| Number of virtual orbitals | 156 |
| Standard InChI | InChI=1S/C9H19N3/c1-3-8-6-9-10-4-5-12(9)11-7(8)2/h7-11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1 |
| Total Energy | -509.155739 |
| Entropy | 1.497937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -509.154795 |
| Standard InChI Key | InChIKey=XAHASXIMYPPCHW-DJLDLDEBSA-N |
| Final Isomeric SMILES | CC[C@@H]1C[C@@H]2NCCN2N[C@H]1C |
| SMILES | CC[C@@H]1C[C@@H]2NCC[N@@]2N[C@H]1C |
| Gibbs energy | -509.199456 |
| Thermal correction to Energy | 0.189018 |
| Thermal correction to Enthalpy | 0.189962 |
| Thermal correction to Gibbs energy | 0.145301 |
