| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CN(C)C2(CC2(N)C=C)C1 |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.72776 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.290071 |
| InChI | InChI=1/C10H20N2/c1-4-9(11)7-10(9)5-8(2)6-12(10)3/h8H,4-7,11H2,1-3H3/t8-,9-,10+/m1/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.689703 |
| Input SMILES | CC1CN(C)C2(CC2(N)C=C)C1 |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H20N2/c1-4-9(11)7-10(9)5-8(2)6-12(10)3/h8H,4-7,11H2,1-3H3/t8-,9-,10+/m1/s1 |
| Total Energy | -497.677844 |
| Entropy | 1.685829D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.676899 |
| Standard InChI Key | InChIKey=XSSVZPYYDLVLAZ-BBBLOLIVSA-N |
| Final Isomeric SMILES | CC[C@@]1(N)C[C@@]12C[C@@H](C)CN2C |
| SMILES | CC[C@@]1(N)C[C@]21C[C@H](CN2C)C |
| Gibbs energy | -497.727162 |
| Thermal correction to Energy | 0.30193 |
| Thermal correction to Enthalpy | 0.302875 |
| Thermal correction to Gibbs energy | 0.252612 |
