Molecule SMILES: CCOC1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.40213, 1.06348, 0.92946
Dipole moment mu (Debye): 1.3455
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1396.2003
Zero-point vibrational energy (Hartree): 0.178494
Internal energy at 0 K (Hartree): -461.331702
Internal energy at 298.15 K (Hartree): -461.320876
Enthalpy at 298.15 K (Hartree): -461.319931
Free energy at 298.15 K (Hartree): -461.367618
Heat capacity at 298.15 K (cal/mol K): 39.158
Atomization energy at 0 K (kcal/mol): -1916.4482540131
Atomization energy at 298.15 K (kcal/mol): -1928.318214257
Atomization enthalpy at 298.15 K (kcal/mol): -1940.172486776
Atomization free energy at 298.15 K (kcal/mol): -1775.8479599641