| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)NCC2C1C1=CNC=C21 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.03578 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.243605 |
| InChI | InChI=1/C10H18N2/c1-10(2)9-7-4-11-3-6(7)8(9)5-12-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.390582 |
| Input SMILES | CC1(C)NCC2C1C1=CNC=C21 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-10(2)9-7-4-11-3-6(7)8(9)5-12-10/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m1/s1 |
| Total Energy | -495.380964 |
| Entropy | 1.520577D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.38002 |
| Standard InChI Key | InChIKey=WUXZUBFCUUGICS-RYPBNFRJSA-N |
| Final Isomeric SMILES | CC1(C)NC[C@H]2[C@@H]3CNC[C@@H]3[C@@H]12 |
| SMILES | CC1(C)NC[C@@H]2[C@H]1[C@H]1CNC[C@@H]21 |
| Gibbs energy | -495.425356 |
| Thermal correction to Energy | 0.253222 |
| Thermal correction to Enthalpy | 0.254166 |
| Thermal correction to Gibbs energy | 0.20883 |
