| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=CC2CC(C)(C=C)C2NC1 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.01048 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.277693 |
| InChI | InChI=1/C11H21N/c1-4-11(3)6-9-5-8(2)7-12-10(9)11/h8-10,12H,4-7H2,1-3H3/t8-,9+,10+,11-/m1/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.545468 |
| Input SMILES | CC1=CC2CC(C)(C=C)C2NC1 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H21N/c1-4-11(3)6-9-5-8(2)7-12-10(9)11/h8-10,12H,4-7H2,1-3H3/t8-,9+,10+,11-/m1/s1 |
| Total Energy | -480.534242 |
| Entropy | 1.635083D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.533298 |
| Standard InChI Key | InChIKey=GLPMQMPLJLTKIK-VPOLOUISSA-N |
| Final Isomeric SMILES | CC[C@]1(C)C[C@@H]2C[C@@H](C)CN[C@H]12 |
| SMILES | CC[C@]1(C)C[C@H]2[C@@H]1NC[C@@H](C2)C |
| Gibbs energy | -480.582048 |
| Thermal correction to Energy | 0.288919 |
| Thermal correction to Enthalpy | 0.289863 |
| Thermal correction to Gibbs energy | 0.241112 |
