| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C2NN=CC2C2=C1CC=C2 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83631 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.219359 |
| InChI | InChI=1/C10H18N2/c1-6-7-3-2-4-8(7)9-5-11-12-10(6)9/h6-12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m1/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.260973 |
| Input SMILES | CC1C2NN=CC2C2=C1CC=C2 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-6-7-3-2-4-8(7)9-5-11-12-10(6)9/h6-12H,2-5H2,1H3/t6-,7+,8+,9+,10-/m1/s1 |
| Total Energy | -494.252119 |
| Entropy | 1.477947D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.251174 |
| Standard InChI Key | InChIKey=ONVCTROLZNUTAN-SQQIUAQRSA-N |
| Final Isomeric SMILES | C[C@@H]1[C@@H]2CCC[C@@H]2[C@@H]3CNN[C@H]13 |
| SMILES | C[C@@H]1[C@@H]2CCC[C@@H]2[C@H]2[C@@H]1NNC2 |
| Gibbs energy | -494.295239 |
| Thermal correction to Energy | 0.228213 |
| Thermal correction to Enthalpy | 0.229158 |
| Thermal correction to Gibbs energy | 0.185093 |
