| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC1(NN=C)C=CCC1(C)C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.66708 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.287591 |
| InChI | InChI=1/C10H22N2/c1-5-10(12-11-4)8-6-7-9(10,2)3/h11-12H,5-8H2,1-4H3/t10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.686398 |
| Input SMILES | CCC1(NN=C)C=CCC1(C)C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-5-10(12-11-4)8-6-7-9(10,2)3/h11-12H,5-8H2,1-4H3/t10-/m1/s1 |
| Total Energy | -497.674184 |
| Entropy | 1.687674D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.673239 |
| Standard InChI Key | InChIKey=JRKFDXSEBXENLZ-SNVBAGLBSA-N |
| Final Isomeric SMILES | CC[C@]1(CCCC1(C)C)NNC |
| SMILES | CNN[C@]1(CC)CCCC1(C)C |
| Gibbs energy | -497.723557 |
| Thermal correction to Energy | 0.299805 |
| Thermal correction to Enthalpy | 0.300749 |
| Thermal correction to Gibbs energy | 0.250432 |
