Molecule SMILES: CC(O)CC1C(O)C1O
Rotational constants A, B, C (GHz): 2.84973, 1.02061, 0.90711
Dipole moment mu (Debye): 2.0281
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1379.8697
Zero-point vibrational energy (Hartree): 0.180561
Internal energy at 0 K (Hartree): -461.335823
Internal energy at 298.15 K (Hartree): -461.32573
Enthalpy at 298.15 K (Hartree): -461.324786
Free energy at 298.15 K (Hartree): -461.370705
Heat capacity at 298.15 K (cal/mol K): 38.09
Atomization energy at 0 K (kcal/mol): -1919.0342186021
Atomization energy at 298.15 K (kcal/mol): -1931.3641429431
Atomization enthalpy at 298.15 K (kcal/mol): -1943.219042971
Atomization free energy at 298.15 K (kcal/mol): -1777.785080247