| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CC2NC3CC(N)C1C23 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.0007 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.294972 |
| InChI | InChI=1/C10H18N2/c1-10(2)4-7-8-6(12-7)3-5(11)9(8)10/h5-9,12H,3-4,11H2,1-2H3/t5-,6+,7-,8-,9-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.714972 |
| Input SMILES | CC1(C)CC2NC3CC(N)C1C23 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-10(2)4-7-8-6(12-7)3-5(11)9(8)10/h5-9,12H,3-4,11H2,1-2H3/t5-,6+,7-,8-,9-/m1/s1 |
| Total Energy | -497.705176 |
| Entropy | 1.503740D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.704232 |
| Standard InChI Key | InChIKey=VUZUZHRYTGZVEV-ANZWQOBJSA-N |
| Final Isomeric SMILES | CC1(C)C[C@H]2N[C@H]3C[C@@H](N)[C@@H]1[C@@H]23 |
| SMILES | N[C@@H]1C[C@H]2[C@H]3[C@@H]1C(C)(C)C[C@H]3N2 |
| Gibbs energy | -497.749066 |
| Thermal correction to Energy | 0.304767 |
| Thermal correction to Enthalpy | 0.305712 |
| Thermal correction to Gibbs energy | 0.260878 |
