| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CCNC(=N)C(=C)C#CC1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.40884 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.217195 |
| InChI | InChI=1/C10H22N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.220284 |
| Input SMILES | C=C1CCNC(=N)C(=C)C#CC1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-3-5-9(2)10(11)12-7-6-8/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10-/m1/s1 |
| Total Energy | -494.209979 |
| Entropy | 1.576790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.209035 |
| Standard InChI Key | InChIKey=OECBAFCLTSPAOH-KXUCPTDWSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[C@H](C)[C@H](N)NCC1 |
| SMILES | C[C@@H]1CCC[C@@H]([C@@H](NCC1)N)C |
| Gibbs energy | -494.256047 |
| Thermal correction to Energy | 0.227499 |
| Thermal correction to Enthalpy | 0.228443 |
| Thermal correction to Gibbs energy | 0.181431 |
