| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCNC(=N)CC(C)=C1C |
| Molar mass | 166.147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.66109 |
| Number of basis functions | 216 |
| Zero Point Vibrational Energy | 0.291243 |
| InChI | InChI=1/C10H22N2/c1-7-4-5-12-10(11)6-8(2)9(7)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9+,10+/m0/s1 |
| Number of occupied orbitals | 46 |
| Energy at 0K | -497.73049 |
| Input SMILES | CC1CCNC(=N)CC(C)=C1C |
| Number of orbitals | 216 |
| Number of virtual orbitals | 170 |
| Standard InChI | InChI=1S/C10H22N2/c1-7-4-5-12-10(11)6-8(2)9(7)3/h7-10,12H,4-6,11H2,1-3H3/t7-,8+,9+,10+/m0/s1 |
| Total Energy | -497.718308 |
| Entropy | 1.701425D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -497.717363 |
| Standard InChI Key | InChIKey=ZMWHAVRTTYWCHT-SGIHWFKDSA-N |
| Final Isomeric SMILES | C[C@H]1CCN[C@@H](N)C[C@@H](C)[C@@H]1C |
| SMILES | N[C@@H]1NCC[C@@H]([C@H]([C@@H](C1)C)C)C |
| Gibbs energy | -497.768091 |
| Thermal correction to Energy | 0.303425 |
| Thermal correction to Enthalpy | 0.304369 |
| Thermal correction to Gibbs energy | 0.253641 |
