Molecule SMILES: COC1CCC(C)O1
Rotational constants A, B, C (GHz): 3.22683, 1.70054, 1.3959
Dipole moment mu (Debye): 0.6383
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 991.3836
Zero-point vibrational energy (Hartree): 0.177226
Internal energy at 0 K (Hartree): -386.153955
Internal energy at 298.15 K (Hartree): -386.145402
Enthalpy at 298.15 K (Hartree): -386.144458
Free energy at 298.15 K (Hartree): -386.187296
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1845.4343155011
Atomization energy at 298.15 K (kcal/mol): -1857.8420509581
Atomization enthalpy at 298.15 K (kcal/mol): -1869.10458249
Atomization free energy at 298.15 K (kcal/mol): -1712.601327854