| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CNCC2(C1)C=CC1CN21 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.53973 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.269059 |
| InChI | InChI=1/C10H18N2/c1-8-4-10(7-11-5-8)3-2-9-6-12(9)10/h8-9,11H,2-7H2,1H3/t8-,9+,10+,12-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.55181 |
| Input SMILES | CC1CNCC2(C1)C=CC1CN21 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-8-4-10(7-11-5-8)3-2-9-6-12(9)10/h8-9,11H,2-7H2,1H3/t8-,9+,10+,12-/m1/s1 |
| Total Energy | -496.542146 |
| Entropy | 1.517323D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.541202 |
| Standard InChI Key | InChIKey=SZFIWZADTHFXMI-FYLLDIAZSA-N |
| Final Isomeric SMILES | C[C@H]1CNC[C@]2(CC[C@H]3CN23)C1 |
| SMILES | C[C@H]1CNC[C@@]2(C1)CC[C@@H]1[N@]2C1 |
| Gibbs energy | -496.586441 |
| Thermal correction to Energy | 0.278723 |
| Thermal correction to Enthalpy | 0.279668 |
| Thermal correction to Gibbs energy | 0.234428 |
