Molecule SMILES: COC1(CO)C(O)C1O
Rotational constants A, B, C (GHz): 2.1011, 1.39544, 1.13161
Dipole moment mu (Debye): 1.3418
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1174.3977
Zero-point vibrational energy (Hartree): 0.156252
Internal energy at 0 K (Hartree): -497.242987
Internal energy at 298.15 K (Hartree): -497.232792
Enthalpy at 298.15 K (Hartree): -497.231848
Free energy at 298.15 K (Hartree): -497.277914
Heat capacity at 298.15 K (cal/mol K): 36.987
Atomization energy at 0 K (kcal/mol): -1724.4455602291
Atomization energy at 298.15 K (kcal/mol): -1734.9337456551
Atomization enthalpy at 298.15 K (kcal/mol): -1745.6026536731
Atomization free energy at 298.15 K (kcal/mol): -1596.3395978791