| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC(N)=C(N)C(C=C)=C1N |
| Molar mass | 163.11095 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73644 |
| Number of basis functions | 206 |
| Zero Point Vibrational Energy | 0.228303 |
| InChI | InChI=1/C9H21N3/c1-3-6-8(11)5(2)4-7(10)9(6)12/h5-9H,3-4,10-12H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -511.471803 |
| Input SMILES | CC1=CC(N)=C(N)C(C=C)=C1N |
| Number of orbitals | 206 |
| Number of virtual orbitals | 162 |
| Standard InChI | InChI=1S/C9H21N3/c1-3-6-8(11)5(2)4-7(10)9(6)12/h5-9H,3-4,10-12H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1 |
| Total Energy | -511.460204 |
| Entropy | 1.644675D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -511.45926 |
| Standard InChI Key | InChIKey=YGSAOWNSFZQMDI-QKCLAQEOSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H](N)[C@H](C)C[C@@H](N)[C@@H]1N |
| SMILES | CC[C@H]1[C@@H](N)[C@H](C)C[C@H]([C@@H]1N)N |
| Gibbs energy | -511.508296 |
| Thermal correction to Energy | 0.239902 |
| Thermal correction to Enthalpy | 0.240846 |
| Thermal correction to Gibbs energy | 0.191811 |
