| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@](C)(C[NH2+]CC(C)C)C[NH+](C)C[C@@H](COC)O |
| Molar mass | 276.27768 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.4992 |
| Number of basis functions | 357 |
| Zero Point Vibrational Energy | 0.557781 |
| InChI | InChI=1/C15H36N2O2/c1-7-15(4,11-16-8-13(2)3)12-17(5)9-14(18)10-19-6/h13-14,17-18H,7-12,16H2,1-6H3/t14-,15-/m0/s1 |
| Number of occupied orbitals | 77 |
| Energy at 0K | -846.518901 |
| Input SMILES | COC[C@H](C[NH+](C[C@](C[NH2+]CC(C)C)(CC)C)C)O |
| Number of orbitals | 357 |
| Number of virtual orbitals | 280 |
| Standard InChI | InChI=1S/C15H36N2O2/c1-7-15(4,11-16-8-13(2)3)12-17(5)9-14(18)10-19-6/h13-14,17-18H,7-12,16H2,1-6H3/t14-,15-/m0/s1 |
| Total Energy | -846.495316 |
| Entropy | 2.665839D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -846.494372 |
| Standard InChI Key | InChIKey=KEXSPWCPMREIIX-GJZGRUSLSA-N |
| Final Isomeric SMILES | CC[C@@](C)(C[NH2]CC(C)C)C[NH](C)C[C@H](O)COC |
| SMILES | COC[C@H](C[NH](C[C@](C[NH2]CC(C)C)(CC)C)C)O |
| Gibbs energy | -846.573854 |
| Thermal correction to Energy | 0.581366 |
| Thermal correction to Enthalpy | 0.58231 |
| Thermal correction to Gibbs energy | 0.502828 |
