| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=C1CNCC2(C1)C1CN2CC1 |
| Molar mass | 164.13135 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.40287 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.271547 |
| InChI | InChI=1/C10H18N2/c1-8-4-10(7-11-5-8)9-2-3-12(10)6-9/h8-9,11H,2-7H2,1H3/t8-,9-,10-/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -496.516732 |
| Input SMILES | C=C1CNCC2(C1)C1CN2CC1 |
| Number of orbitals | 212 |
| Number of virtual orbitals | 167 |
| Standard InChI | InChI=1S/C10H18N2/c1-8-4-10(7-11-5-8)9-2-3-12(10)6-9/h8-9,11H,2-7H2,1H3/t8-,9-,10-/m0/s1 |
| Total Energy | -496.50782 |
| Entropy | 1.474392D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -496.506876 |
| Standard InChI Key | InChIKey=NLLCKDUSCSXVBS-GUBZILKMSA-N |
| Final Isomeric SMILES | C[C@@H]1CNC[C@@]2(C1)[C@H]3CC[N@@]2C3 |
| SMILES | C[C@@H]1CNC[C@@]2(C1)[C@H]1CC[N@@]2C1 |
| Gibbs energy | -496.550835 |
| Thermal correction to Energy | 0.280459 |
| Thermal correction to Enthalpy | 0.281403 |
| Thermal correction to Gibbs energy | 0.237445 |
