| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=NC2C(N1)C2(CC=C)C#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.54164 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.213358 |
| InChI | InChI=1/C10H20N2/c1-4-6-10(5-2)8-9(10)12-7(3)11-8/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+,10- |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.219667 |
| Input SMILES | CC1=NC2C(N1)C2(CC=C)C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-6-10(5-2)8-9(10)12-7(3)11-8/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9+,10- |
| Total Energy | -494.208506 |
| Entropy | 1.657253D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.207562 |
| Standard InChI Key | InChIKey=DPLXNDLFXVWDHT-MSLAYNRJSA-N |
| Final Isomeric SMILES | CCC[C@@]1(CC)[C@H]2N[C@H](C)N[C@@H]12 |
| SMILES | CCC[C@]1(CC)[C@H]2[C@@H]1N[C@@H](N2)C |
| Gibbs energy | -494.256973 |
| Thermal correction to Energy | 0.224519 |
| Thermal correction to Enthalpy | 0.225463 |
| Thermal correction to Gibbs energy | 0.176052 |
