| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C(=C)C1C#C |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.1781 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216175 |
| InChI | InChI=1/C10H20N2/c1-4-8-6(2)9-5-11-12-10(9)7(8)3/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.21403 |
| Input SMILES | CC1C2NN=CC2C(=C)C1C#C |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-8-6(2)9-5-11-12-10(9)7(8)3/h6-12H,4-5H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1 |
| Total Energy | -494.203975 |
| Entropy | 1.565185D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.203031 |
| Standard InChI Key | InChIKey=MCGZWKRHSNAVOV-GRDBIXFFSA-N |
| Final Isomeric SMILES | CC[C@@H]1[C@@H](C)[C@@H]2CNN[C@@H]2[C@@H]1C |
| SMILES | CC[C@@H]1[C@@H](C)[C@H]2[C@@H]([C@@H]1C)NNC2 |
| Gibbs energy | -494.249697 |
| Thermal correction to Energy | 0.22623 |
| Thermal correction to Enthalpy | 0.227174 |
| Thermal correction to Gibbs energy | 0.180507 |
