| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCN1N=CCCC(C)=C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.72259 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.286856 |
| InChI | InChI=1/C10H22N2/c1-9(2)5-4-7-11-12-8-6-10(12)3/h9-11H,4-8H2,1-3H3/t10-/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.680288 |
| Input SMILES | CC1CCN1N=CCCC(C)=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-9(2)5-4-7-11-12-8-6-10(12)3/h9-11H,4-8H2,1-3H3/t10-/m0/s1 |
| Total Energy | -497.667263 |
| Entropy | 1.853530D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.666319 |
| Standard InChI Key | InChIKey=FITGMJDIBLXCIA-JTQLQIEISA-N |
| Final Isomeric SMILES | CC(C)CCCNN1CC[C@@H]1C |
| SMILES | CC(CCCNN1CC[C@@H]1C)C |
| Gibbs energy | -497.721582 |
| Thermal correction to Energy | 0.299881 |
| Thermal correction to Enthalpy | 0.300825 |
| Thermal correction to Gibbs energy | 0.245563 |
