| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C=C)C2C(=C)CNC12CN |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.13374 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.264897 |
| InChI | InChI=1/C10H20N2/c1-4-9(3)8-7(2)5-12-10(8,9)6-11/h7-8,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.527601 |
| Input SMILES | CC1(C=C)C2C(=C)CNC12CN |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-9(3)8-7(2)5-12-10(8,9)6-11/h7-8,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 |
| Total Energy | -496.51583 |
| Entropy | 1.681167D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.514886 |
| Standard InChI Key | InChIKey=JZSFKNBPSFFIQJ-ZYUZMQFOSA-N |
| Final Isomeric SMILES | CC[C@]1(C)[C@H]2[C@H](C)CN[C@@]12CN |
| SMILES | CC[C@]1(C)[C@@H]2[C@@]1(CN)NC[C@H]2C |
| Gibbs energy | -496.56501 |
| Thermal correction to Energy | 0.276668 |
| Thermal correction to Enthalpy | 0.277612 |
| Thermal correction to Gibbs energy | 0.227488 |
