| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(N)N(CC(=C)C#C)C=N1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28746 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.201604 |
| InChI | InChI=1/C9H21N3/c1-4-7(2)5-12-6-11-8(3)9(12)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.265323 |
| Input SMILES | CC1=C(N)N(CC(=C)C#C)C=N1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H21N3/c1-4-7(2)5-12-6-11-8(3)9(12)10/h7-9,11H,4-6,10H2,1-3H3/t7-,8+,9+/m0/s1 |
| Total Energy | -510.253713 |
| Entropy | 1.712963D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.252769 |
| Standard InChI Key | InChIKey=DPBHJUZHKLGXRC-DJLDLDEBSA-N |
| Final Isomeric SMILES | CC[C@H](C)CN1CN[C@H](C)[C@@H]1N |
| SMILES | CC[C@@H](CN1CN[C@@H]([C@@H]1N)C)C |
| Gibbs energy | -510.303841 |
| Thermal correction to Energy | 0.213214 |
| Thermal correction to Enthalpy | 0.214158 |
| Thermal correction to Gibbs energy | 0.163086 |
