| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CC2CC=CC(=C)C3C2N13 |
| Molar mass | 161.12045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.00257 |
| Number of basis functions | 210 |
| Zero Point Vibrational Energy | 0.256402 |
| InChI | InChI=1/C11H19N/c1-7-4-3-5-9-6-8(2)12-10(7)11(9)12/h7-11H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12+/m0/s1 |
| Number of occupied orbitals | 44 |
| Energy at 0K | -479.390655 |
| Input SMILES | CC1CC2CC=CC(=C)C3C2N13 |
| Number of orbitals | 210 |
| Number of virtual orbitals | 166 |
| Standard InChI | InChI=1S/C11H19N/c1-7-4-3-5-9-6-8(2)12-10(7)11(9)12/h7-11H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12+/m0/s1 |
| Total Energy | -479.381295 |
| Entropy | 1.495556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -479.38035 |
| Standard InChI Key | InChIKey=LMGQQQALFNDBDO-IXAFYFBPSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H]2C[C@H](C)[N@@]3[C@H]1[C@H]23 |
| SMILES | C[C@H]1C[C@@H]2[C@@H]3[N@]1[C@@H]3[C@@H](C)CCC2 |
| Gibbs energy | -479.42494 |
| Thermal correction to Energy | 0.265762 |
| Thermal correction to Enthalpy | 0.266707 |
| Thermal correction to Gibbs energy | 0.222117 |
