| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2CCC(C=C)C3C2N13 |
| Molar mass | 163.1361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.44777 |
| Number of basis functions | 214 |
| Zero Point Vibrational Energy | 0.281289 |
| InChI | InChI=1/C11H19N/c1-3-8-4-5-9-6-7(2)12-10(8)11(9)12/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 45 |
| Energy at 0K | -480.539876 |
| Input SMILES | CC1CC2CCC(C=C)C3C2N13 |
| Number of orbitals | 214 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C11H19N/c1-3-8-4-5-9-6-7(2)12-10(8)11(9)12/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10+,11-,12+/m0/s1 |
| Total Energy | -480.529904 |
| Entropy | 1.551635D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -480.52896 |
| Standard InChI Key | InChIKey=HAXNCESHOAHTTL-HDYISPSHSA-N |
| Final Isomeric SMILES | CC[C@@H]1CC[C@@H]2C[C@H](C)[N@@]3[C@H]1[C@H]23 |
| SMILES | CC[C@@H]1CC[C@H]2[C@H]3[C@@H]1[N@]3[C@H](C2)C |
| Gibbs energy | -480.575222 |
| Thermal correction to Energy | 0.291261 |
| Thermal correction to Enthalpy | 0.292205 |
| Thermal correction to Gibbs energy | 0.245943 |
