| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C(=O)N[C@H]1CCC[C@@H]1C#N)[NH3+] |
| Molar mass | 196.14499 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.92478 |
| Number of basis functions | 246 |
| Zero Point Vibrational Energy | 0.305867 |
| InChI | InChI=1/C10H18N3O/c1-10(2,12)9(14)13-8-5-3-4-7(8)6-11/h7-8H,3-5H2,1-2,12H3,(H,13,14)/t7-,8+/m1/s1/f/h13H |
| Number of occupied orbitals | 53 |
| Energy at 0K | -626.881299 |
| Input SMILES | N#C[C@H]1CCC[C@@H]1NC(=O)C([NH3+])(C)C |
| Number of orbitals | 246 |
| Number of virtual orbitals | 193 |
| Standard InChI | InChI=1S/C10H18N3O/c1-10(2,12)9(14)13-8-5-3-4-7(8)6-11/h7-8H,3-5H2,1-2,12H3,(H,13,14)/t7-,8+/m1/s1 |
| Total Energy | -626.86747 |
| Entropy | 1.836928D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -626.866526 |
| Standard InChI Key | InChIKey=WIVJIJVLZUEYPN-SFYZADRCSA-N |
| Final Isomeric SMILES | CC(C)([NH3])C(=O)N[C@H]1CCC[C@@H]1C#N |
| SMILES | N#C[C@H]1CCC[C@@H]1[NH][C](=O)C([NH3])(C)C |
| Gibbs energy | -626.921294 |
| Thermal correction to Energy | 0.319696 |
| Thermal correction to Enthalpy | 0.32064 |
| Thermal correction to Gibbs energy | 0.265873 |
