| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC=C2C=CCNC12)C=C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.95006 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.255079 |
| InChI | InChI=1/C11H21N/c1-3-11(2)7-6-9-5-4-8-12-10(9)11/h9-10,12H,3-8H2,1-2H3/t9-,10+,11-/m1/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.412777 |
| Input SMILES | CC1(CC=C2C=CCNC12)C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-3-11(2)7-6-9-5-4-8-12-10(9)11/h9-10,12H,3-8H2,1-2H3/t9-,10+,11-/m1/s1 |
| Total Energy | -479.402698 |
| Entropy | 1.549925D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.401754 |
| Standard InChI Key | InChIKey=WHDSIUPDMUCTEX-OUAUKWLOSA-N |
| Final Isomeric SMILES | CC[C@]1(C)CC[C@H]2CCCN[C@H]12 |
| SMILES | CC[C@]1(C)CC[C@@H]2[C@@H]1NCCC2 |
| Gibbs energy | -479.447965 |
| Thermal correction to Energy | 0.265158 |
| Thermal correction to Enthalpy | 0.266102 |
| Thermal correction to Gibbs energy | 0.219892 |
