| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1C(N)CC2=C1C1NC1C2=C |
| Molar mass | 162.1157 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7623 |
| Number of basis functions | 208 |
| Zero Point Vibrational Energy | 0.243209 |
| InChI | InChI=1/C10H18N2/c1-4-6-3-7(11)5(2)8(6)10-9(4)12-10/h4-10,12H,3,11H2,1-2H3/t4-,5+,6-,7+,8-,9+,10-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -495.391681 |
| Input SMILES | CC1C(N)CC2=C1C1NC1C2=C |
| Number of orbitals | 208 |
| Number of virtual orbitals | 164 |
| Standard InChI | InChI=1S/C10H18N2/c1-4-6-3-7(11)5(2)8(6)10-9(4)12-10/h4-10,12H,3,11H2,1-2H3/t4-,5+,6-,7+,8-,9+,10-/m1/s1 |
| Total Energy | -495.381563 |
| Entropy | 1.559483D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -495.380619 |
| Standard InChI Key | InChIKey=GYRRKYCFOKUBMK-NEYBOIOJSA-N |
| Final Isomeric SMILES | C[C@H]1[C@@H](N)C[C@@H]2[C@@H](C)[C@@H]3N[C@@H]3[C@H]12 |
| SMILES | N[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@@H]1[C@H]([C@@H]2C)N1 |
| Gibbs energy | -495.427115 |
| Thermal correction to Energy | 0.253327 |
| Thermal correction to Enthalpy | 0.254271 |
| Thermal correction to Gibbs energy | 0.207775 |
