Molecule SMILES: CCC(=O)C(O)C(C)O
Rotational constants A, B, C (GHz): 2.72625, 1.00012, 0.87317
Dipole moment mu (Debye): 2.2575
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1446.6953
Zero-point vibrational energy (Hartree): 0.179408
Internal energy at 0 K (Hartree): -461.390799
Internal energy at 298.15 K (Hartree): -461.38015
Enthalpy at 298.15 K (Hartree): -461.379206
Free energy at 298.15 K (Hartree): -461.426829
Heat capacity at 298.15 K (cal/mol K): 38.541
Atomization energy at 0 K (kcal/mol): -1953.5321533861
Atomization energy at 298.15 K (kcal/mol): -1965.513182723
Atomization enthalpy at 298.15 K (kcal/mol): -1977.368082751
Atomization free energy at 298.15 K (kcal/mol): -1813.0033953631