| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(NC=N)C(=C)CC1N |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.06028 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.279301 |
| InChI | InChI=1/C9H21N3/c1-6-4-9(12-5-10)7(2)3-8(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.744664 |
| Input SMILES | CC1CC(NC=N)C(=C)CC1N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H21N3/c1-6-4-9(12-5-10)7(2)3-8(6)11/h6-9,12H,3-5,10-11H2,1-2H3/t6-,7-,8+,9+/m0/s1 |
| Total Energy | -513.732665 |
| Entropy | 1.708368D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.731721 |
| Standard InChI Key | InChIKey=LORSVNUUHGGAJH-RBXMUDONSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H](NCN)[C@@H](C)C[C@H]1N |
| SMILES | NCN[C@@H]1C[C@H](C)[C@@H](C[C@@H]1C)N |
| Gibbs energy | -513.782656 |
| Thermal correction to Energy | 0.291301 |
| Thermal correction to Enthalpy | 0.292245 |
| Thermal correction to Gibbs energy | 0.241309 |
