| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C1C(=C)C=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.36285 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241615 |
| InChI | InChI=1/C10H20N2/c1-4-6(2)9-7(3)10-8(9)5-11-12-10/h6-12H,4-5H2,1-3H3/t6-,7+,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.361057 |
| Input SMILES | CC1C2NN=CC2C1C(=C)C=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-6(2)9-7(3)10-8(9)5-11-12-10/h6-12H,4-5H2,1-3H3/t6-,7+,8-,9-,10+/m0/s1 |
| Total Energy | -495.35066 |
| Entropy | 1.621868D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.349716 |
| Standard InChI Key | InChIKey=JPBYSACWEUKUCJ-CVPUBMOQSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@H]1[C@@H](C)[C@H]2NNC[C@@H]12 |
| SMILES | CC[C@@H]([C@H]1[C@@H](C)[C@@H]2[C@H]1CNN2)C |
| Gibbs energy | -495.398072 |
| Thermal correction to Energy | 0.252012 |
| Thermal correction to Enthalpy | 0.252956 |
| Thermal correction to Gibbs energy | 0.2046 |
