Molecule SMILES: CC1(C)CC11CCO1
Rotational constants A, B, C (GHz): 3.42516, 1.67495, 1.46289
Dipole moment mu (Debye): 1.5606
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 974.322
Zero-point vibrational energy (Hartree): 0.175582
Internal energy at 0 K (Hartree): -348.978829
Internal energy at 298.15 K (Hartree): -348.970197
Enthalpy at 298.15 K (Hartree): -348.969253
Free energy at 298.15 K (Hartree): -349.011651
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1872.2170271301
Atomization energy at 298.15 K (kcal/mol): -1884.5758168851
Atomization enthalpy at 298.15 K (kcal/mol): -1895.838348417
Atomization free energy at 298.15 K (kcal/mol): -1739.314385984