Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1CC2CCCC(=C)C2(N)C1 |
Molar mass | 165.15175 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 14.44124 |
Number of basis functions | 218 |
Zero Point Vibrational Energy | 0.305695 |
InChI | InChI=1/C11H21N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
Number of occupied orbitals | 46 |
Energy at 0K | -481.73558 |
Input SMILES | CC1CC2CCCC(=C)C2(N)C1 |
Number of orbitals | 218 |
Number of virtual orbitals | 172 |
Standard InChI | InChI=1S/C11H21N/c1-8-6-10-5-3-4-9(2)11(10,12)7-8/h8-10H,3-7,12H2,1-2H3/t8-,9+,10+,11+/m0/s1 |
Total Energy | -481.724837 |
Entropy | 1.583196D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -481.723893 |
Standard InChI Key | InChIKey=XERFBPWOKLCBQE-LNFKQOIKSA-N |
Final Isomeric SMILES | C[C@H]1C[C@H]2CCC[C@@H](C)[C@]2(N)C1 |
SMILES | C[C@H]1C[C@@H]2[C@](C1)(N)[C@H](C)CCC2 |
Gibbs energy | -481.771096 |
Thermal correction to Energy | 0.316438 |
Thermal correction to Enthalpy | 0.317382 |
Thermal correction to Gibbs energy | 0.270179 |