Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1CC2(CC=CCCC2N)N1 |
Molar mass | 166.147 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 14.16042 |
Number of basis functions | 216 |
Zero Point Vibrational Energy | 0.292753 |
InChI | InChI=1/C10H20N2/c1-8-7-10(12-8)6-4-2-3-5-9(10)11/h8-9,12H,2-7,11H2,1H3/t8-,9+,10-/m0/s1 |
Number of occupied orbitals | 46 |
Energy at 0K | -497.699526 |
Input SMILES | CC1CC2(CC=CCCC2N)N1 |
Number of orbitals | 216 |
Number of virtual orbitals | 170 |
Standard InChI | InChI=1S/C10H20N2/c1-8-7-10(12-8)6-4-2-3-5-9(10)11/h8-9,12H,2-7,11H2,1H3/t8-,9+,10-/m0/s1 |
Total Energy | -497.688416 |
Entropy | 1.628476D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -497.687472 |
Standard InChI Key | InChIKey=JWTPGMKIUSKEKA-AEJSXWLSSA-N |
Final Isomeric SMILES | C[C@H]1C[C@]2(CCCCC[C@H]2N)N1 |
SMILES | C[C@H]1C[C@@]2(N1)CCCCC[C@H]2N |
Gibbs energy | -497.736025 |
Thermal correction to Energy | 0.303864 |
Thermal correction to Enthalpy | 0.304808 |
Thermal correction to Gibbs energy | 0.256255 |