Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1=CC=CC2C3CC1(C)C2N3 |
Molar mass | 161.12045 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.56556 |
Number of basis functions | 210 |
Zero Point Vibrational Energy | 0.257483 |
InChI | InChI=1/C11H19N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1 |
Number of occupied orbitals | 44 |
Energy at 0K | -479.379622 |
Input SMILES | CC1=CC=CC2C3CC1(C)C2N3 |
Number of orbitals | 210 |
Number of virtual orbitals | 166 |
Standard InChI | InChI=1S/C11H19N/c1-7-4-3-5-8-9-6-11(7,2)10(8)12-9/h7-10,12H,3-6H2,1-2H3/t7-,8+,9-,10-,11+/m0/s1 |
Total Energy | -479.370578 |
Entropy | 1.469260D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -479.369633 |
Standard InChI Key | InChIKey=DOXMSFDNYNYCAA-HPENLJRUSA-N |
Final Isomeric SMILES | C[C@H]1CCC[C@@H]2[C@@H]3C[C@@]1(C)[C@H]2N3 |
SMILES | C[C@H]1CCC[C@H]2[C@H]3[C@]1(C)C[C@@H]2N3 |
Gibbs energy | -479.413439 |
Thermal correction to Energy | 0.266527 |
Thermal correction to Enthalpy | 0.267471 |
Thermal correction to Gibbs energy | 0.223666 |