| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CCC2(C=C)C(NC12)C=C |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.60858 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.25207 |
| InChI | InChI=1/C11H21N/c1-4-9-11(5-2)7-6-8(3)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.378316 |
| Input SMILES | CC1=CCC2(C=C)C(NC12)C=C |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H21N/c1-4-9-11(5-2)7-6-8(3)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1 |
| Total Energy | -479.36712 |
| Entropy | 1.661211D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.366176 |
| Standard InChI Key | InChIKey=PWLSJXLTLXVAAK-NAKRPEOUSA-N |
| Final Isomeric SMILES | CC[C@@H]1N[C@H]2[C@@H](C)CC[C@@]12CC |
| SMILES | CC[C@@H]1N[C@@H]2[C@@]1(CC)CC[C@@H]2C |
| Gibbs energy | -479.415705 |
| Thermal correction to Energy | 0.263266 |
| Thermal correction to Enthalpy | 0.26421 |
| Thermal correction to Gibbs energy | 0.214681 |
