| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C2N(C=C(C)CC2=C)N=C1 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25073 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.216346 |
| InChI | InChI=1/C10H20N2/c1-7-4-8(2)10-9(3)5-11-12(10)6-7/h7-11H,4-6H2,1-3H3/t7-,8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.301148 |
| Input SMILES | CC1=C2N(C=C(C)CC2=C)N=C1 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H20N2/c1-7-4-8(2)10-9(3)5-11-12(10)6-7/h7-11H,4-6H2,1-3H3/t7-,8-,9-,10+/m1/s1 |
| Total Energy | -494.290967 |
| Entropy | 1.568103D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.290023 |
| Standard InChI Key | InChIKey=QTTKIDHGBOWAGW-KYXWUPHJSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](C)[C@H]2[C@H](C)CNN2C1 |
| SMILES | C[C@@H]1C[C@@H](C)[C@@H]2[N@@](C1)NC[C@H]2C |
| Gibbs energy | -494.336776 |
| Thermal correction to Energy | 0.226527 |
| Thermal correction to Enthalpy | 0.227471 |
| Thermal correction to Gibbs energy | 0.180718 |
