| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CN=CNC(C#C)C1=C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.60829 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215405 |
| InChI | InChI=1/C10H22N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.20631 |
| Input SMILES | CC1C=CN=CNC(C#C)C1=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-10-9(3)8(2)5-6-11-7-12-10/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 |
| Total Energy | -494.195649 |
| Entropy | 1.602683D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.194704 |
| Standard InChI Key | InChIKey=HSXMQUGCCONGBC-AEJSXWLSSA-N |
| Final Isomeric SMILES | CC[C@@H]1NCNCC[C@H](C)[C@H]1C |
| SMILES | CC[C@@H]1NCNCC[C@@H]([C@H]1C)C |
| Gibbs energy | -494.242488 |
| Thermal correction to Energy | 0.226067 |
| Thermal correction to Enthalpy | 0.227011 |
| Thermal correction to Gibbs energy | 0.179227 |
