Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC(=C)[C@H]1CC[C@]2([C@@]1(N(C(=O)O2)CCC(=O)N)C)C |
Molar mass | 266.16304 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 14.24396 |
Number of basis functions | 329 |
Zero Point Vibrational Energy | 0.379409 |
InChI | InChI=1/C14H22N2O3/c1-9(2)10-5-7-13(3)14(10,4)16(12(18)19-13)8-6-11(15)17/h10H,1,5-8H2,2-4H3,(H2,15,17)/t10-,13+,14-/m1/s1/f/h15H2 |
Number of occupied orbitals | 72 |
Energy at 0K | -876.108101 |
Input SMILES | NC(=O)CCN1C(=O)O[C@@]2([C@@]1(C)[C@H](CC2)C(=C)C)C |
Number of orbitals | 329 |
Number of virtual orbitals | 257 |
Standard InChI | InChI=1S/C14H22N2O3/c1-9(2)10-5-7-13(3)14(10,4)16(12(18)19-13)8-6-11(15)17/h10H,1,5-8H2,2-4H3,(H2,15,17)/t10-,13+,14-/m1/s1 |
Total Energy | -876.0895 |
Entropy | 2.274560D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -876.088556 |
Standard InChI Key | InChIKey=CBQJCJATQXXLHT-DDTOSNHZSA-N |
Final Isomeric SMILES | CC(=C)[C@H]1CC[C@]2(C)OC(=O)N(CCC(N)=O)[C@]12C |
SMILES | NC(=O)CCN1C(=O)O[C@@]2([C@@]1(C)[C@H](CC2)C(=C)C)C |
Gibbs energy | -876.156372 |
Thermal correction to Energy | 0.39801 |
Thermal correction to Enthalpy | 0.398954 |
Thermal correction to Gibbs energy | 0.331137 |