| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C(CC2C=CCNC12)C=C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.81835 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.254987 |
| InChI | InChI=1/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.410782 |
| Input SMILES | CC1=C(CC2C=CCNC12)C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-9-7-10-5-4-6-12-11(10)8(9)2/h8-12H,3-7H2,1-2H3/t8-,9-,10+,11+/m0/s1 |
| Total Energy | -479.400303 |
| Entropy | 1.588898D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.399359 |
| Standard InChI Key | InChIKey=KQGSMEUGPRHODH-UKKRHICBSA-N |
| Final Isomeric SMILES | CC[C@H]1C[C@H]2CCCN[C@@H]2[C@H]1C |
| SMILES | CC[C@H]1C[C@@H]2[C@@H]([C@H]1C)NCCC2 |
| Gibbs energy | -479.446732 |
| Thermal correction to Energy | 0.265465 |
| Thermal correction to Enthalpy | 0.26641 |
| Thermal correction to Gibbs energy | 0.219036 |
