| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1C2CN1CC1=C(NC=C1)C=C2 |
| Molar mass | 160.10005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.06596 |
| Number of basis functions | 204 |
| Zero Point Vibrational Energy | 0.220886 |
| InChI | InChI=1/C10H18N2/c1-2-10-9(3-4-11-10)7-12-5-8(1)6-12/h8-11H,1-7H2/t9-,10-/m0/s1 |
| Number of occupied orbitals | 43 |
| Energy at 0K | -494.259721 |
| Input SMILES | C1C2CN1CC1=C(NC=C1)C=C2 |
| Number of orbitals | 204 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C10H18N2/c1-2-10-9(3-4-11-10)7-12-5-8(1)6-12/h8-11H,1-7H2/t9-,10-/m0/s1 |
| Total Energy | -494.251178 |
| Entropy | 1.455241D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -494.250234 |
| Standard InChI Key | InChIKey=ALOPPZYSUNQPCU-UWVGGRQHSA-N |
| Final Isomeric SMILES | C1C[C@H]2CN3CC(CC[C@@H]2N1)C3 |
| SMILES | C1C[C@@H]2[C@@H](N1)CC[C@H]1C[N@@](C2)C1 |
| Gibbs energy | -494.293622 |
| Thermal correction to Energy | 0.22943 |
| Thermal correction to Enthalpy | 0.230374 |
| Thermal correction to Gibbs energy | 0.186986 |
