Molecule SMILES: CC(O)C1(O)COC1C
Rotational constants A, B, C (GHz): 2.23138, 1.40395, 1.16685
Dipole moment mu (Debye): 2.2926
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1182.056
Zero-point vibrational energy (Hartree): 0.179689
Internal energy at 0 K (Hartree): -461.344669
Internal energy at 298.15 K (Hartree): -461.334505
Enthalpy at 298.15 K (Hartree): -461.333561
Free energy at 298.15 K (Hartree): -461.379742
Heat capacity at 298.15 K (cal/mol K): 37.865
Atomization energy at 0 K (kcal/mol): -1924.5851632161
Atomization energy at 298.15 K (kcal/mol): -1936.870534418
Atomization enthalpy at 298.15 K (kcal/mol): -1948.725434446
Atomization free energy at 298.15 K (kcal/mol): -1783.45587908