| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2=C(C#C)N1C |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19058 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.203913 |
| InChI | InChI=1/C9H19N3/c1-4-8-7-5-10-11-9(7)6(2)12(8)3/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.203933 |
| Input SMILES | CC1C2NN=CC2=C(C#C)N1C |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H19N3/c1-4-8-7-5-10-11-9(7)6(2)12(8)3/h6-11H,4-5H2,1-3H3/t6-,7-,8+,9+/m0/s1 |
| Total Energy | -510.193761 |
| Entropy | 1.561228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.192816 |
| Standard InChI Key | InChIKey=JQYUQISYENVUJN-RBXMUDONSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@@H]2CNN[C@@H]2[C@H](C)N1C |
| SMILES | CC[C@@H]1[C@@H]2CNN[C@@H]2[C@@H](N1C)C |
| Gibbs energy | -510.239364 |
| Thermal correction to Energy | 0.214086 |
| Thermal correction to Enthalpy | 0.21503 |
| Thermal correction to Gibbs energy | 0.168483 |
