| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(C)N(C=N)C(C=C)C1N |
| Molar mass | 167.14225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.12096 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.277853 |
| InChI | InChI=1/C9H21N3/c1-4-8-9(11)6(2)7(3)12(8)5-10/h6-9H,4-5,10-11H2,1-3H3/t6-,7+,8-,9-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -513.730197 |
| Input SMILES | CC1C(C)N(C=N)C(C=C)C1N |
| Number of orbitals | 214 |
| Number of virtual orbitals | 168 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-9(11)6(2)7(3)12(8)5-10/h6-9H,4-5,10-11H2,1-3H3/t6-,7+,8-,9-/m0/s1 |
| Total Energy | -513.717839 |
| Entropy | 1.728358D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -513.716895 |
| Standard InChI Key | InChIKey=XIVKOMSUXCDMFS-KZVJFYERSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H](N)[C@@H](C)[C@@H](C)N1CN |
| SMILES | NCN1[C@H](C)[C@@H]([C@@H]([C@@H]1CC)N)C |
| Gibbs energy | -513.768426 |
| Thermal correction to Energy | 0.29021 |
| Thermal correction to Enthalpy | 0.291155 |
| Thermal correction to Gibbs energy | 0.239623 |
