Molecule SMILES: CCOC1(COC1)CO
Rotational constants A, B, C (GHz): 2.14559, 1.23239, 0.93369
Dipole moment mu (Debye): 2.7045
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1348.9428
Zero-point vibrational energy (Hartree): 0.180553
Internal energy at 0 K (Hartree): -461.326201
Internal energy at 298.15 K (Hartree): -461.316164
Enthalpy at 298.15 K (Hartree): -461.31522
Free energy at 298.15 K (Hartree): -461.361936
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1912.9963270041
Atomization energy at 298.15 K (kcal/mol): -1925.3613918491
Atomization enthalpy at 298.15 K (kcal/mol): -1937.2162918771
Atomization free energy at 298.15 K (kcal/mol): -1772.2824538261