| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CN1N=C1CCCC1=C |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.89863 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.263312 |
| InChI | InChI=1/C10H20N2/c1-8-5-4-6-9(8)11-12-7-10(12,2)3/h8-9,11H,4-7H2,1-3H3/t8-,9-,12?/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.531824 |
| Input SMILES | CC1(C)CN1N=C1CCCC1=C |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-5-4-6-9(8)11-12-7-10(12,2)3/h8-9,11H,4-7H2,1-3H3/t8-,9-,12?/m0/s1 |
| Total Energy | -496.520246 |
| Entropy | 1.713165D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.519302 |
| Standard InChI Key | InChIKey=HLGJSFIJAABKOQ-VTGJNACWSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H]1NN2CC2(C)C |
| SMILES | C[C@H]1CCC[C@@H]1NN1CC1(C)C |
| Gibbs energy | -496.57038 |
| Thermal correction to Energy | 0.27489 |
| Thermal correction to Enthalpy | 0.275834 |
| Thermal correction to Gibbs energy | 0.224756 |
