| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH2+]C4CCCCC4 |
| Molar mass | 332.25895 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.39142 |
| Number of basis functions | 428 |
| Zero Point Vibrational Energy | 0.571175 |
| InChI | InChI=1/C21H34NO2/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(23)24-19)13-22-15-8-4-3-5-9-15/h15-19H,1,3-13,22H2,2H3/t16-,17-,18+,19-,21-/m1/s1 |
| Number of occupied orbitals | 91 |
| Energy at 0K | -1018.466642 |
| Input SMILES | O=C1O[C@H]2[C@@H]([C@H]1C[NH2+]C1CCCCC1)C[C@@H]1[C@](C2)(C)CCCC1=C |
| Number of orbitals | 428 |
| Number of virtual orbitals | 337 |
| Standard InChI | InChI=1S/C21H34NO2/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(23)24-19)13-22-15-8-4-3-5-9-15/h15-19H,1,3-13,22H2,2H3/t16-,17-,18+,19-,21-/m1/s1 |
| Total Energy | -1018.445891 |
| Entropy | 2.408586D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1018.444947 |
| Standard InChI Key | InChIKey=WOAASGZCKGTMRN-GQUPQBGVSA-N |
| Final Isomeric SMILES | C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)[C@@H]3C[NH2]C4CCCCC4 |
| SMILES | O=C1O[C@H]2[C@@H]([C@H]1C[NH2]C1CCCCC1)C[C@@H]1[C@](C2)(C)CCCC1=C |
| Gibbs energy | -1018.516759 |
| Thermal correction to Energy | 0.591926 |
| Thermal correction to Enthalpy | 0.59287 |
| Thermal correction to Gibbs energy | 0.521058 |
