| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(C)CCC2C3CC1(N)C2N3 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 15.33921 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.295332 |
| InChI | InChI=1/C10H18N2/c1-9(2)4-3-6-7-5-10(9,11)8(6)12-7/h6-8,12H,3-5,11H2,1-2H3/t6-,7+,8+,10-/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.69921 |
| Input SMILES | CC1(C)CCC2C3CC1(N)C2N3 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H18N2/c1-9(2)4-3-6-7-5-10(9,11)8(6)12-7/h6-8,12H,3-5,11H2,1-2H3/t6-,7+,8+,10-/m1/s1 |
| Total Energy | -497.689621 |
| Entropy | 1.484186D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.688677 |
| Standard InChI Key | InChIKey=NPJMVYYWCYHTIW-CHIQAWFVSA-N |
| Final Isomeric SMILES | CC1(C)CC[C@@H]2[C@@H]3C[C@@]1(N)[C@H]2N3 |
| SMILES | CC1(C)CC[C@H]2[C@H]3[C@]1(N)C[C@@H]2N3 |
| Gibbs energy | -497.732928 |
| Thermal correction to Energy | 0.30492 |
| Thermal correction to Enthalpy | 0.305864 |
| Thermal correction to Gibbs energy | 0.261614 |
