| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(N)(CN)CC(C)=C1C |
| Molar mass | 168.16265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.903 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.315392 |
| InChI | InChI=1/C10H22N2/c1-7-4-10(12,6-11)5-8(2)9(7)3/h7-9H,4-6,11-12H2,1-3H3/t7-,8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -498.886258 |
| Input SMILES | CC1CC(N)(CN)CC(C)=C1C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 173 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-4-10(12,6-11)5-8(2)9(7)3/h7-9H,4-6,11-12H2,1-3H3/t7-,8-,9-,10+/m0/s1 |
| Total Energy | -498.873327 |
| Entropy | 1.734831D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -498.872383 |
| Standard InChI Key | InChIKey=AJQHBFDRFZBKOS-AATLWQCWSA-N |
| Final Isomeric SMILES | C[C@H]1C[C@@](N)(CN)C[C@H](C)[C@@H]1C |
| SMILES | NC[C@]1(N)C[C@H](C)[C@H]([C@H](C1)C)C |
| Gibbs energy | -498.924107 |
| Thermal correction to Energy | 0.328323 |
| Thermal correction to Enthalpy | 0.329267 |
| Thermal correction to Gibbs energy | 0.277543 |
