Molecule SMILES: CC(CCO)C(O)C=O
Rotational constants A, B, C (GHz): 3.95529, 0.69595, 0.66209
Dipole moment mu (Debye): 2.9363
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1719.1758
Zero-point vibrational energy (Hartree): 0.179066
Internal energy at 0 K (Hartree): -461.366413
Internal energy at 298.15 K (Hartree): -461.355501
Enthalpy at 298.15 K (Hartree): -461.354557
Free energy at 298.15 K (Hartree): -461.403108
Heat capacity at 298.15 K (cal/mol K): 38.4
Atomization energy at 0 K (kcal/mol): -1938.2297189121
Atomization energy at 298.15 K (kcal/mol): -1950.045713382
Atomization enthalpy at 298.15 K (kcal/mol): -1961.9006134101
Atomization free energy at 298.15 K (kcal/mol): -1798.118254374