| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN2N=CC=CC3CC3C12 |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92638 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.242994 |
| InChI | InChI=1/C10H18N2/c1-7-6-12-10(7)9-5-8(9)3-2-4-11-12/h7-11H,2-6H2,1H3/t7-,8-,9+,10+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.345058 |
| Input SMILES | CC1CN2N=CC=CC3CC3C12 |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-7-6-12-10(7)9-5-8(9)3-2-4-11-12/h7-11H,2-6H2,1H3/t7-,8-,9+,10+/m0/s1 |
| Total Energy | -495.335457 |
| Entropy | 1.517827D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.334513 |
| Standard InChI Key | InChIKey=FKAOTLQIHBFDOC-AXTSPUMRSA-N |
| Final Isomeric SMILES | C[C@H]1CN2NCCC[C@H]3C[C@H]3[C@@H]12 |
| SMILES | C[C@H]1C[N@@]2[C@H]1[C@@H]1C[C@@H]1CCCN2 |
| Gibbs energy | -495.379767 |
| Thermal correction to Energy | 0.252595 |
| Thermal correction to Enthalpy | 0.253539 |
| Thermal correction to Gibbs energy | 0.208285 |
