| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1N(CC2CC2)CC(=C)C1=C |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94652 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.27655 |
| InChI | InChI=1/C11H21N/c1-8-6-12(7-11-4-5-11)10(3)9(8)2/h8-11H,4-7H2,1-3H3/t8-,9+,10-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.532991 |
| Input SMILES | CC1N(CC2CC2)CC(=C)C1=C |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-8-6-12(7-11-4-5-11)10(3)9(8)2/h8-11H,4-7H2,1-3H3/t8-,9+,10-/m1/s1 |
| Total Energy | -480.521388 |
| Entropy | 1.722656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.520444 |
| Standard InChI Key | InChIKey=YQUUEHADWRJGJI-KXUCPTDWSA-N |
| Final Isomeric SMILES | C[C@@H]1CN(CC2CC2)[C@H](C)[C@H]1C |
| SMILES | C[C@@H]1CN([C@@H]([C@H]1C)C)CC1CC1 |
| Gibbs energy | -480.571805 |
| Thermal correction to Energy | 0.288153 |
| Thermal correction to Enthalpy | 0.289097 |
| Thermal correction to Gibbs energy | 0.237736 |
