| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNCC(=CC#C)C1=C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.18244 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.215521 |
| InChI | InChI=1/C10H22N2/c1-4-5-10-6-11-7-12-9(3)8(10)2/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.221889 |
| Input SMILES | CC1N=CNCC(=CC#C)C1=C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H22N2/c1-4-5-10-6-11-7-12-9(3)8(10)2/h8-12H,4-7H2,1-3H3/t8-,9+,10-/m0/s1 |
| Total Energy | -494.210963 |
| Entropy | 1.637196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.210019 |
| Standard InChI Key | InChIKey=QAQMRIWWJKBPNQ-AEJSXWLSSA-N |
| Final Isomeric SMILES | CCC[C@H]1CNCN[C@H](C)[C@@H]1C |
| SMILES | CCC[C@H]1CNCN[C@@H]([C@@H]1C)C |
| Gibbs energy | -494.258832 |
| Thermal correction to Energy | 0.226447 |
| Thermal correction to Enthalpy | 0.227391 |
| Thermal correction to Gibbs energy | 0.178578 |
