Molecule SMILES: CC1C(O)C(C)(O)C1O
Rotational constants A, B, C (GHz): 1.89407, 1.75931, 1.22304
Dipole moment mu (Debye): 2.413
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1129.5967
Zero-point vibrational energy (Hartree): 0.179691
Internal energy at 0 K (Hartree): -461.35562
Internal energy at 298.15 K (Hartree): -461.345089
Enthalpy at 298.15 K (Hartree): -461.344145
Free energy at 298.15 K (Hartree): -461.392232
Heat capacity at 298.15 K (cal/mol K): 38.858
Atomization energy at 0 K (kcal/mol): -1931.4570142751
Atomization energy at 298.15 K (kcal/mol): -1943.512089674
Atomization enthalpy at 298.15 K (kcal/mol): -1955.3669897021
Atomization free energy at 298.15 K (kcal/mol): -1791.29346649