| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=C(NC=C)C(=C)CC1=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48747 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239289 |
| InChI | InChI=1/C10H22N2/c1-5-11-10-8(3)6-7(2)9(4)12-10/h7-12H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.426388 |
| Input SMILES | CC1N=C(NC=C)C(=C)CC1=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-11-10-8(3)6-7(2)9(4)12-10/h7-12H,5-6H2,1-4H3/t7-,8+,9+,10-/m0/s1 |
| Total Energy | -495.414977 |
| Entropy | 1.671373D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.414033 |
| Standard InChI Key | InChIKey=UDSGJJDLKVSVJI-JLIMGVALSA-N |
| Final Isomeric SMILES | CCN[C@H]1N[C@H](C)[C@@H](C)C[C@H]1C |
| SMILES | CCN[C@H]1N[C@H](C)[C@H](C[C@H]1C)C |
| Gibbs energy | -495.463865 |
| Thermal correction to Energy | 0.2507 |
| Thermal correction to Enthalpy | 0.251644 |
| Thermal correction to Gibbs energy | 0.201812 |
