| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1[C@@H](CCC[C@H]1[NH3+])C(=O)NCC2CCC(CC2)C |
| Molar mass | 267.24364 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.14925 |
| Number of basis functions | 347 |
| Zero Point Vibrational Energy | 0.500256 |
| InChI | InChI=1/C16H31N2O/c1-11-6-8-13(9-7-11)10-18-16(19)14-4-3-5-15(17)12(14)2/h11-15H,3-10H2,1-2,17H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1/f/h18H |
| Number of occupied orbitals | 74 |
| Energy at 0K | -807.048833 |
| Input SMILES | CC1CCC(CC1)CNC(=O)[C@@H]1CCC[C@H]([C@@H]1C)[NH3+] |
| Number of orbitals | 347 |
| Number of virtual orbitals | 273 |
| Standard InChI | InChI=1S/C16H31N2O/c1-11-6-8-13(9-7-11)10-18-16(19)14-4-3-5-15(17)12(14)2/h11-15H,3-10H2,1-2,17H3,(H,18,19)/t11-,12-,13-,14-,15-/m1/s1 |
| Total Energy | -807.029827 |
| Entropy | 2.305517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -807.028883 |
| Standard InChI Key | InChIKey=XUCQSBRJNPSOPH-KJWHEZOQSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2CCC[C@@H]([NH3])[C@@H]2C |
| SMILES | C[C@@H]1CC[C@H](CC1)C[NH][C](=O)[C@@H]1CCC[C@H]([C@@H]1C)[NH3] |
| Gibbs energy | -807.097622 |
| Thermal correction to Energy | 0.519262 |
| Thermal correction to Enthalpy | 0.520207 |
| Thermal correction to Gibbs energy | 0.451468 |
