| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC(=N)C(=C)CC=C1C#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.58326 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.21519 |
| InChI | InChI=1/C10H22N2/c1-4-9-6-5-7(2)10(11)12-8(9)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10+/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.231886 |
| Input SMILES | CC1NC(=N)C(=C)CC=C1C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-9-6-5-7(2)10(11)12-8(9)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9-,10+/m0/s1 |
| Total Energy | -494.221085 |
| Entropy | 1.641288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.220141 |
| Standard InChI Key | InChIKey=KUJMWIJUFPJQAQ-QCLAVDOMSA-N |
| Final Isomeric SMILES | CC[C@H]1CC[C@H](C)[C@H](N)N[C@@H]1C |
| SMILES | CC[C@H]1CC[C@@H]([C@@H](N[C@@H]1C)N)C |
| Gibbs energy | -494.269076 |
| Thermal correction to Energy | 0.225991 |
| Thermal correction to Enthalpy | 0.226936 |
| Thermal correction to Gibbs energy | 0.178 |
