Molecule SMILES: CCC(C=O)C(O)CO
Rotational constants A, B, C (GHz): 2.30085, 1.0067, 0.74267
Dipole moment mu (Debye): 2.6807
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1539.8424
Zero-point vibrational energy (Hartree): 0.179209
Internal energy at 0 K (Hartree): -461.36615
Internal energy at 298.15 K (Hartree): -461.355225
Enthalpy at 298.15 K (Hartree): -461.354281
Free energy at 298.15 K (Hartree): -461.403132
Heat capacity at 298.15 K (cal/mol K): 38.523
Atomization energy at 0 K (kcal/mol): -1938.0646840451
Atomization energy at 298.15 K (kcal/mol): -1949.8725208981
Atomization enthalpy at 298.15 K (kcal/mol): -1961.7274209261
Atomization free energy at 298.15 K (kcal/mol): -1798.1333145901