| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(N)CC2CC2CC2(N)CC12 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.30764 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.29284 |
| InChI | InChI=1/C10H18N2/c1-9(11)3-6-2-7(6)4-10(12)5-8(9)10/h6-8H,2-5,11-12H2,1H3/t6-,7+,8+,9-,10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.684358 |
| Input SMILES | CC1(N)CC2CC2CC2(N)CC12 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-9(11)3-6-2-7(6)4-10(12)5-8(9)10/h6-8H,2-5,11-12H2,1H3/t6-,7+,8+,9-,10-/m1/s1 |
| Total Energy | -497.673622 |
| Entropy | 1.570183D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.672678 |
| Standard InChI Key | InChIKey=MYZYZSBMHBRMKE-SOYHJAILSA-N |
| Final Isomeric SMILES | C[C@@]1(N)C[C@H]2C[C@H]2C[C@@]3(N)C[C@@H]13 |
| SMILES | C[C@@]1(N)C[C@H]2C[C@H]2C[C@@]2([C@H]1C2)N |
| Gibbs energy | -497.719493 |
| Thermal correction to Energy | 0.303576 |
| Thermal correction to Enthalpy | 0.30452 |
| Thermal correction to Gibbs energy | 0.257706 |
