Molecule SMILES: CC(O)C1(O)CC(O)C1
Rotational constants A, B, C (GHz): 2.35069, 1.24214, 1.15183
Dipole moment mu (Debye): 1.5313
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1211.046
Zero-point vibrational energy (Hartree): 0.180208
Internal energy at 0 K (Hartree): -461.348704
Internal energy at 298.15 K (Hartree): -461.338823
Enthalpy at 298.15 K (Hartree): -461.337878
Free energy at 298.15 K (Hartree): -461.382838
Heat capacity at 298.15 K (cal/mol K): 38.177
Atomization energy at 0 K (kcal/mol): -1927.1171620311
Atomization energy at 298.15 K (kcal/mol): -1939.58011828
Atomization enthalpy at 298.15 K (kcal/mol): -1951.434390799
Atomization free energy at 298.15 K (kcal/mol): -1785.398646944