Molecule SMILES: C1CC1C12C3CC1CC23
Rotational constants A, B, C (GHz): 3.35715, 1.30589, 1.23322
Dipole moment mu (Debye): 0.4084
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1132.7296
Zero-point vibrational energy (Hartree): 0.184417
Internal energy at 0 K (Hartree): -349.89079
Internal energy at 298.15 K (Hartree): -349.883205
Enthalpy at 298.15 K (Hartree): -349.882261
Free energy at 298.15 K (Hartree): -349.923107
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -2049.799564094
Atomization energy at 298.15 K (kcal/mol): -2063.7051635341
Atomization enthalpy at 298.15 K (kcal/mol): -2075.560063562
Atomization free energy at 298.15 K (kcal/mol): -1907.7089361701