| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(Cc2c(cnc(n2)C3CCOCC3)[C@H](C1)[NH3+])C |
| Molar mass | 262.19194 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.27414 |
| Number of basis functions | 333 |
| Zero Point Vibrational Energy | 0.413852 |
| InChI | InChI=1/C15H24N3O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)10-3-5-19-6-4-10/h9-10,12H,3-8H2,1-2,16H3/t12-/m0/s1 |
| Number of occupied orbitals | 71 |
| Energy at 0K | -819.592326 |
| Input SMILES | [NH3+][C@H]1CC(C)(C)Cc2c1cnc(n2)C1CCOCC1 |
| Number of orbitals | 333 |
| Number of virtual orbitals | 262 |
| Standard InChI | InChI=1S/C15H24N3O/c1-15(2)7-12(16)11-9-17-14(18-13(11)8-15)10-3-5-19-6-4-10/h9-10,12H,3-8H2,1-2,16H3/t12-/m0/s1 |
| Total Energy | -819.575678 |
| Entropy | 2.096025D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -819.574734 |
| Standard InChI Key | InChIKey=IXFMUHGBHDPYDA-LBPRGKRZSA-N |
| Final Isomeric SMILES | CC1(C)C[C]2[N][C]([N][CH][C]2[C@@H]([NH3])C1)C3CCOCC3 |
| SMILES | [NH3][C@H]1CC(C)(C)C[C]2[C]1[CH][N][C]([N]2)C1CCOCC1 |
| Gibbs energy | -819.637227 |
| Thermal correction to Energy | 0.4305 |
| Thermal correction to Enthalpy | 0.431444 |
| Thermal correction to Gibbs energy | 0.368952 |
