Molecule SMILES: CC(O)C(CO)C(C)O
Rotational constants A, B, C (GHz): 1.75227, 1.4297, 1.02202
Dipole moment mu (Debye): 4.0584
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1314.7015
Zero-point vibrational energy (Hartree): 0.204311
Internal energy at 0 K (Hartree): -462.560227
Internal energy at 298.15 K (Hartree): -462.54947
Enthalpy at 298.15 K (Hartree): -462.548526
Free energy at 298.15 K (Hartree): -462.595324
Heat capacity at 298.15 K (cal/mol K): 40.647
Atomization energy at 0 K (kcal/mol): -2059.5071283241
Atomization energy at 298.15 K (kcal/mol): -2073.1974921771
Atomization enthalpy at 298.15 K (kcal/mol): -2086.238384215
Atomization free energy at 298.15 K (kcal/mol): -1905.0219426321