Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1CC2=C(C)C(C)CC2(N)C1 |
Molar mass | 165.15175 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 13.9362 |
Number of basis functions | 218 |
Zero Point Vibrational Energy | 0.30304 |
InChI | InChI=1/C11H21N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
Number of occupied orbitals | 46 |
Energy at 0K | -481.740782 |
Input SMILES | CC1CC2=C(C)C(C)CC2(N)C1 |
Number of orbitals | 218 |
Number of virtual orbitals | 172 |
Standard InChI | InChI=1S/C11H21N/c1-7-4-10-9(3)8(2)6-11(10,12)5-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1 |
Total Energy | -481.728887 |
Entropy | 1.677578D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -481.727943 |
Standard InChI Key | InChIKey=RTUYNLKLLDCHQM-FBDQPXRJSA-N |
Final Isomeric SMILES | C[C@H]1C[C@@H]2[C@H](C)[C@@H](C)C[C@]2(N)C1 |
SMILES | C[C@H]1C[C@H]2[C@](C1)(N)C[C@@H]([C@H]2C)C |
Gibbs energy | -481.77796 |
Thermal correction to Energy | 0.314935 |
Thermal correction to Enthalpy | 0.315879 |
Thermal correction to Gibbs energy | 0.265862 |