| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C=N)C=C(C=C)C1(C)N |
| Molar mass | 165.1266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00964 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.252129 |
| InChI | InChI=1/C9H21N3/c1-4-8-5-12(6-10)7(2)9(8,3)11/h7-8H,4-6,10-11H2,1-3H3/t7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -512.578259 |
| Input SMILES | CC1N(C=N)C=C(C=C)C1(C)N |
| Number of orbitals | 210 |
| Number of virtual orbitals | 165 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-8-5-12(6-10)7(2)9(8,3)11/h7-8H,4-6,10-11H2,1-3H3/t7-,8+,9-/m1/s1 |
| Total Energy | -512.566258 |
| Entropy | 1.694281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -512.565314 |
| Standard InChI Key | InChIKey=RQDUOMQDNPKADG-HRDYMLBCSA-N |
| Final Isomeric SMILES | CC[C@H]1CN(CN)[C@H](C)[C@@]1(C)N |
| SMILES | CC[C@H]1CN([C@@H]([C@@]1(C)N)C)CN |
| Gibbs energy | -512.615829 |
| Thermal correction to Energy | 0.264129 |
| Thermal correction to Enthalpy | 0.265073 |
| Thermal correction to Gibbs energy | 0.214558 |
