| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1NC=NC(C)C(C)=C1C=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.74952 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264702 |
| InChI | InChI=1/C10H22N2/c1-5-10-7(2)8(3)11-6-12-9(10)4/h7-12H,5-6H2,1-4H3/t7-,8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.555121 |
| Input SMILES | CC1NC=NC(C)C(C)=C1C=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-10-7(2)8(3)11-6-12-9(10)4/h7-12H,5-6H2,1-4H3/t7-,8-,9+,10+/m0/s1 |
| Total Energy | -496.543315 |
| Entropy | 1.693845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.542371 |
| Standard InChI Key | InChIKey=VFNVUKSZGIOKLW-AXTSPUMRSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H](C)NCN[C@@H](C)[C@@H]1C |
| SMILES | CC[C@H]1[C@@H](C)NCN[C@H]([C@@H]1C)C |
| Gibbs energy | -496.592873 |
| Thermal correction to Energy | 0.276508 |
| Thermal correction to Enthalpy | 0.277452 |
| Thermal correction to Gibbs energy | 0.22695 |
