Molecule SMILES: CCOC1CC(O)CO1
Rotational constants A, B, C (GHz): 3.66726, 0.84326, 0.80248
Dipole moment mu (Debye): 1.2471
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1538.3507
Zero-point vibrational energy (Hartree): 0.181894
Internal energy at 0 K (Hartree): -461.36586
Internal energy at 298.15 K (Hartree): -461.356178
Enthalpy at 298.15 K (Hartree): -461.355234
Free energy at 298.15 K (Hartree): -461.401658
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -1937.8827064351
Atomization energy at 298.15 K (kcal/mol): -1950.470536975
Atomization enthalpy at 298.15 K (kcal/mol): -1962.325437003
Atomization free energy at 298.15 K (kcal/mol): -1797.2083663241