Molecule SMILES: COC1CC(O)C11CO1
Rotational constants A, B, C (GHz): 2.51427, 1.28034, 0.97096
Dipole moment mu (Debye): 2.7834
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1255.5494
Zero-point vibrational energy (Hartree): 0.157083
Internal energy at 0 K (Hartree): -460.110152
Internal energy at 298.15 K (Hartree): -460.100898
Enthalpy at 298.15 K (Hartree): -460.099954
Free energy at 298.15 K (Hartree): -460.144415
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1777.7662549771
Atomization energy at 298.15 K (kcal/mol): -1788.845553881
Atomization enthalpy at 298.15 K (kcal/mol): -1799.5144618991
Atomization free energy at 298.15 K (kcal/mol): -1649.4996503231