Molecule SMILES: CC(O)C(C)(O)C(C)O
Rotational constants A, B, C (GHz): 1.95291, 1.35984, 1.20325
Dipole moment mu (Debye): 1.9816
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1233.3469
Zero-point vibrational energy (Hartree): 0.202068
Internal energy at 0 K (Hartree): -462.566022
Internal energy at 298.15 K (Hartree): -462.554781
Enthalpy at 298.15 K (Hartree): -462.553837
Free energy at 298.15 K (Hartree): -462.601278
Heat capacity at 298.15 K (cal/mol K): 42.745
Atomization energy at 0 K (kcal/mol): -2063.1435429791
Atomization energy at 298.15 K (kcal/mol): -2076.5301924761
Atomization enthalpy at 298.15 K (kcal/mol): -2089.571084514
Atomization free energy at 298.15 K (kcal/mol): -1908.7581312181