| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C2(C#C)C1CN1 |
| Molar mass | 161.0953 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.66055 |
| Number of basis functions | 202 |
| Zero Point Vibrational Energy | 0.203131 |
| InChI | InChI=1/C9H17N3/c1-3-9(6-4-10-6)7-8(9)12-5(2)11-7/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7-,8+,9+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -510.202892 |
| Input SMILES | CC1=NC2C(N1)C2(C#C)C1CN1 |
| Number of orbitals | 202 |
| Number of virtual orbitals | 159 |
| Standard InChI | InChI=1S/C9H17N3/c1-3-9(6-4-10-6)7-8(9)12-5(2)11-7/h5-8,10-12H,3-4H2,1-2H3/t5-,6-,7-,8+,9+/m1/s1 |
| Total Energy | -510.192522 |
| Entropy | 1.593829D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -510.191578 |
| Standard InChI Key | InChIKey=IEQQDDSHZHSIGJ-HXLXBVJFSA-N |
| Final Isomeric SMILES | CC[C@@]1([C@H]2CN2)[C@H]3N[C@H](C)N[C@@H]13 |
| SMILES | CC[C@]1([C@H]2CN2)[C@H]2[C@@H]1N[C@@H](N2)C |
| Gibbs energy | -510.239098 |
| Thermal correction to Energy | 0.213501 |
| Thermal correction to Enthalpy | 0.214445 |
| Thermal correction to Gibbs energy | 0.166925 |
