| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C2C(=C)CC#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.42436 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.213934 |
| InChI | InChI=1/C10H20N2/c1-4-5-6(2)8-9-10(8)12-7(3)11-9/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.21874 |
| Input SMILES | CC1=NC2C(N1)C2C(=C)CC#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-5-6(2)8-9-10(8)12-7(3)11-9/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m0/s1 |
| Total Energy | -494.207782 |
| Entropy | 1.659601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.206838 |
| Standard InChI Key | InChIKey=LEYPBBZUZBRKSW-WLRJLXCNSA-N |
| Final Isomeric SMILES | CCC[C@H](C)[C@H]1[C@H]2N[C@H](C)N[C@@H]12 |
| SMILES | CCC[C@@H]([C@@H]1[C@H]2[C@@H]1N[C@@H](N2)C)C |
| Gibbs energy | -494.256319 |
| Thermal correction to Energy | 0.224893 |
| Thermal correction to Enthalpy | 0.225837 |
| Thermal correction to Gibbs energy | 0.176355 |
