| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2=NNCC2C=CC11CN1 |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.73674 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.232357 |
| InChI | InChI=1/C9H17N3/c1-6-8-7(4-11-12-8)2-3-9(6)5-10-9/h6-8,10-12H,2-5H2,1H3/t6-,7+,8+,9+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.393616 |
| Input SMILES | CC1C2=NNCC2C=CC11CN1 |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H17N3/c1-6-8-7(4-11-12-8)2-3-9(6)5-10-9/h6-8,10-12H,2-5H2,1H3/t6-,7+,8+,9+/m0/s1 |
| Total Energy | -511.38432 |
| Entropy | 1.504813D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.383376 |
| Standard InChI Key | InChIKey=YXMRBZGEOTVDBY-JQCXWYLXSA-N |
| Final Isomeric SMILES | C[C@H]1[C@H]2NNC[C@H]2CC[C@@]13CN3 |
| SMILES | C[C@H]1[C@H]2NNC[C@H]2CC[C@]21CN2 |
| Gibbs energy | -511.428242 |
| Thermal correction to Energy | 0.241653 |
| Thermal correction to Enthalpy | 0.242597 |
| Thermal correction to Gibbs energy | 0.197731 |
