| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(N)C(N)C=C(C)C1=C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.0951 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291407 |
| InChI | InChI=1/C10H22N2/c1-6-4-9(11)10(12)5-7(2)8(6)3/h6-10H,4-5,11-12H2,1-3H3/t6-,7-,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.711859 |
| Input SMILES | CC1CC(N)C(N)C=C(C)C1=C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-6-4-9(11)10(12)5-7(2)8(6)3/h6-10H,4-5,11-12H2,1-3H3/t6-,7-,8-,9-,10+/m0/s1 |
| Total Energy | -497.699886 |
| Entropy | 1.667382D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.698942 |
| Standard InChI Key | InChIKey=DKWYTKWGRLRODL-BQHMLIOBSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@H](N)[C@@H](N)C[C@H](C)[C@@H]1C |
| SMILES | C[C@@H]1[C@@H](C)C[C@H]([C@H](C[C@@H]1C)N)N |
| Gibbs energy | -497.748655 |
| Thermal correction to Energy | 0.30338 |
| Thermal correction to Enthalpy | 0.304324 |
| Thermal correction to Gibbs energy | 0.254611 |
