| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(C)C2(CC2)CC=C1C#N |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.80449 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.24065 |
| InChI | InChI=1/C10H20N2/c1-8-9(7-11)3-4-10(5-6-10)12(8)2/h8-9H,3-7,11H2,1-2H3/t8-,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.42156 |
| Input SMILES | CC1N(C)C2(CC2)CC=C1C#N |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-8-9(7-11)3-4-10(5-6-10)12(8)2/h8-9H,3-7,11H2,1-2H3/t8-,9-/m1/s1 |
| Total Energy | -495.410789 |
| Entropy | 1.606238D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.409845 |
| Standard InChI Key | InChIKey=XNAZUIVZPGEVEI-RKDXNWHRSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H](CN)CCC2(CC2)N1C |
| SMILES | NC[C@H]1CCC2(N([C@@H]1C)C)CC2 |
| Gibbs energy | -495.457735 |
| Thermal correction to Energy | 0.251421 |
| Thermal correction to Enthalpy | 0.252366 |
| Thermal correction to Gibbs energy | 0.204476 |
