Molecule SMILES: COC1CC(CO)CO1
Rotational constants A, B, C (GHz): 2.63374, 1.09803, 1.01828
Dipole moment mu (Debye): 1.3221
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1305.5767
Zero-point vibrational energy (Hartree): 0.182354
Internal energy at 0 K (Hartree): -461.360756
Internal energy at 298.15 K (Hartree): -461.351017
Enthalpy at 298.15 K (Hartree): -461.350073
Free energy at 298.15 K (Hartree): -461.396277
Heat capacity at 298.15 K (cal/mol K): 34.83
Atomization energy at 0 K (kcal/mol): -1934.6799004991
Atomization energy at 298.15 K (kcal/mol): -1947.231963026
Atomization enthalpy at 298.15 K (kcal/mol): -1959.086863054
Atomization free energy at 298.15 K (kcal/mol): -1793.831740395