| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2=NC3(C)CC(C3)N12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.2589 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.241479 |
| InChI | InChI=1/C10H18N2/c1-7-3-4-9-11-10(2)5-8(6-10)12(7)9/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.436042 |
| Input SMILES | CC1=CCC2=NC3(C)CC(C3)N12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-3-4-9-11-10(2)5-8(6-10)12(7)9/h7-9,11H,3-6H2,1-2H3/t7-,8-,9-,10+/m1/s1 |
| Total Energy | -495.427147 |
| Entropy | 1.456180D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -495.426203 |
| Standard InChI Key | InChIKey=MPQHMXBYYNCKTD-KYXWUPHJSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@@H]2NC3(C)CC(C3)N12 |
| SMILES | C[C@@H]1CC[C@H]2[N@@]1[C@@H]1C[C@@](C1)(N2)C |
| Gibbs energy | -495.469619 |
| Thermal correction to Energy | 0.250374 |
| Thermal correction to Enthalpy | 0.251319 |
| Thermal correction to Gibbs energy | 0.207903 |
