Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1(C)CCC2C3CC2CN1C3 |
Molar mass | 165.15175 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 14.59961 |
Number of basis functions | 218 |
Zero Point Vibrational Energy | 0.308013 |
InChI | InChI=1/C11H19N/c1-11(2)4-3-10-8-5-9(10)7-12(11)6-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+ |
Number of occupied orbitals | 46 |
Energy at 0K | -481.699414 |
Input SMILES | CC1(C)CCC2C3CC2CN1C3 |
Number of orbitals | 218 |
Number of virtual orbitals | 172 |
Standard InChI | InChI=1S/C11H19N/c1-11(2)4-3-10-8-5-9(10)7-12(11)6-8/h8-10H,3-7H2,1-2H3/t8-,9+,10+ |
Total Energy | -481.690115 |
Entropy | 1.467919D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -481.689171 |
Standard InChI Key | InChIKey=VZYYREPXSOFPSB-MYJAWHEDSA-N |
Final Isomeric SMILES | CC1(C)CCC2[C@@H]3C[C@H]2CN1C3 |
SMILES | CC1(C)CC[C@H]2[C@H]3C[N@@]1C[C@@H]2C3 |
Gibbs energy | -481.732937 |
Thermal correction to Energy | 0.317312 |
Thermal correction to Enthalpy | 0.318256 |
Thermal correction to Gibbs energy | 0.27449 |