| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N=CNC2C3CC(C3)C=C12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.73048 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.245396 |
| InChI | InChI=1/C10H18N2/c1-6-9-4-7-2-8(3-7)10(9)12-5-11-6/h6-12H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.425846 |
| Input SMILES | CC1N=CNC2C3CC(C3)C=C12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-9-4-7-2-8(3-7)10(9)12-5-11-6/h6-12H,2-5H2,1H3/t6-,7-,8+,9-,10-/m1/s1 |
| Total Energy | -495.416897 |
| Entropy | 1.475331D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.415953 |
| Standard InChI Key | InChIKey=SGQYPOWZBZAUOP-HOTMZDKISA-N |
| Final Isomeric SMILES | C[C@H]1NCN[C@@H]2C3CC(C3)C[C@H]12 |
| SMILES | C[C@H]1NCN[C@H]2[C@@H]1C[C@@H]1C[C@H]2C1 |
| Gibbs energy | -495.45994 |
| Thermal correction to Energy | 0.254346 |
| Thermal correction to Enthalpy | 0.25529 |
| Thermal correction to Gibbs energy | 0.211302 |
