| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2(CC(=C)C(=C)C2N)N1 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87822 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.265356 |
| InChI | InChI=1/C10H20N2/c1-6-4-10(5-7(2)12-10)9(11)8(6)3/h6-9,12H,4-5,11H2,1-3H3/t6-,7+,8+,9-,10+/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.54474 |
| Input SMILES | CC1CC2(CC(=C)C(=C)C2N)N1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H20N2/c1-6-4-10(5-7(2)12-10)9(11)8(6)3/h6-9,12H,4-5,11H2,1-3H3/t6-,7+,8+,9-,10+/m1/s1 |
| Total Energy | -496.533476 |
| Entropy | 1.653094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.532532 |
| Standard InChI Key | InChIKey=RFUOUDABZGGVJV-KBDSZGMXSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@]2(C[C@@H](C)[C@H](C)[C@H]2N)N1 |
| SMILES | C[C@H]1C[C@@]2(N1)C[C@H]([C@@H]([C@H]2N)C)C |
| Gibbs energy | -496.581819 |
| Thermal correction to Energy | 0.27662 |
| Thermal correction to Enthalpy | 0.277564 |
| Thermal correction to Gibbs energy | 0.228277 |
