| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C=CC2C(=C)CNC12CN |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.71007 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.2679 |
| InChI | InChI=1/C10H20N2/c1-7-5-12-10(6-11)8(2)3-4-9(7)10/h7-9,12H,3-6,11H2,1-2H3/t7-,8+,9+,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.565468 |
| Input SMILES | CC1C=CC2C(=C)CNC12CN |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-5-12-10(6-11)8(2)3-4-9(7)10/h7-9,12H,3-6,11H2,1-2H3/t7-,8+,9+,10+/m1/s1 |
| Total Energy | -496.554773 |
| Entropy | 1.593426D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.553828 |
| Standard InChI Key | InChIKey=AZVDJJGHPKIPMK-KATARQTJSA-N |
| Final Isomeric SMILES | C[C@@H]1CN[C@@]2(CN)[C@@H](C)CC[C@@H]12 |
| SMILES | NC[C@]12NC[C@H]([C@@H]2CC[C@@H]1C)C |
| Gibbs energy | -496.601336 |
| Thermal correction to Energy | 0.278595 |
| Thermal correction to Enthalpy | 0.279539 |
| Thermal correction to Gibbs energy | 0.232032 |
