| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC(N)CN(C)CCC1=C |
| Molar mass | 168.16265 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.65592 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.317137 |
| InChI | InChI=1/C10H22N2/c1-8-4-5-12(3)7-10(11)6-9(8)2/h8-10H,4-7,11H2,1-3H3/t8-,9-,10+/m0/s1 |
| Number of occupied orbitals | 47 |
| Energy at 0K | -498.849755 |
| Input SMILES | CC1CC(N)CN(C)CCC1=C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 173 |
| Standard InChI | InChI=1S/C10H22N2/c1-8-4-5-12(3)7-10(11)6-9(8)2/h8-10H,4-7,11H2,1-3H3/t8-,9-,10+/m0/s1 |
| Total Energy | -498.837806 |
| Entropy | 1.669562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -498.836861 |
| Standard InChI Key | InChIKey=HJOCAHMKRJQVNV-LPEHRKFASA-N |
| Final Isomeric SMILES | C[C@H]1CCN(C)C[C@H](N)C[C@@H]1C |
| SMILES | CN1CC[C@H](C)[C@H](C[C@H](C1)N)C |
| Gibbs energy | -498.886639 |
| Thermal correction to Energy | 0.329086 |
| Thermal correction to Enthalpy | 0.330031 |
| Thermal correction to Gibbs energy | 0.280253 |
