Molecule SMILES: COC(C(C)O)C(C)O
Rotational constants A, B, C (GHz): 1.82878, 1.32544, 0.95334
Dipole moment mu (Debye): 2.1155
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1377.8901
Zero-point vibrational energy (Hartree): 0.201887
Internal energy at 0 K (Hartree): -462.552479
Internal energy at 298.15 K (Hartree): -462.540864
Enthalpy at 298.15 K (Hartree): -462.539919
Free energy at 298.15 K (Hartree): -462.589241
Heat capacity at 298.15 K (cal/mol K): 41.741
Atomization energy at 0 K (kcal/mol): -2054.6451885921
Atomization energy at 298.15 K (kcal/mol): -2067.797149723
Atomization enthalpy at 298.15 K (kcal/mol): -2080.837414252
Atomization free energy at 298.15 K (kcal/mol): -1901.2048053851