| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=CC(C)=CC12C=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65128 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.239274 |
| InChI | InChI=1/C10H20N2/c1-4-10-5-8(2)6-11-12(10)7-9(10)3/h8-9,11H,4-7H2,1-3H3/t8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.375293 |
| Input SMILES | CC1CN2N=CC(C)=CC12C=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-10-5-8(2)6-11-12(10)7-9(10)3/h8-9,11H,4-7H2,1-3H3/t8-,9-,10-/m0/s1 |
| Total Energy | -495.364348 |
| Entropy | 1.623176D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.363404 |
| Standard InChI Key | InChIKey=FNDOPFCAKUYMCY-GUBZILKMSA-N |
| Final Isomeric SMILES | CC[C@@]12C[C@H](C)CNN1C[C@@H]2C |
| SMILES | CC[C@]12C[C@H](C)CN[N@@]2C[C@@H]1C |
| Gibbs energy | -495.411799 |
| Thermal correction to Energy | 0.250219 |
| Thermal correction to Enthalpy | 0.251163 |
| Thermal correction to Gibbs energy | 0.202768 |
