| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2(C=C)C1C=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.65021 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.24007 |
| InChI | InChI=1/C10H20N2/c1-4-8-7(3)9-10(8,5-2)6-11-12-9/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-,10+/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.364656 |
| Input SMILES | CC1C2NN=CC2(C=C)C1C=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-8-7(3)9-10(8,5-2)6-11-12-9/h7-9,11-12H,4-6H2,1-3H3/t7-,8+,9-,10+/m1/s1 |
| Total Energy | -495.353728 |
| Entropy | 1.643435D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.352784 |
| Standard InChI Key | InChIKey=MIHDDFDRDSGAJC-RGOKHQFPSA-N |
| Final Isomeric SMILES | CC[C@H]1[C@@H](C)[C@H]2NNC[C@@]12CC |
| SMILES | CC[C@H]1[C@@H](C)[C@@H]2[C@@]1(CC)CNN2 |
| Gibbs energy | -495.401783 |
| Thermal correction to Energy | 0.250998 |
| Thermal correction to Enthalpy | 0.251942 |
| Thermal correction to Gibbs energy | 0.202943 |
