Molecule SMILES: CC(O)C(=O)C(C)O
Rotational constants A, B, C (GHz): 3.15467, 1.41103, 1.16167
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1081.6759
Zero-point vibrational energy (Hartree): 0.150642
Internal energy at 0 K (Hartree): -422.097518
Internal energy at 298.15 K (Hartree): -422.088067
Enthalpy at 298.15 K (Hartree): -422.087123
Free energy at 298.15 K (Hartree): -422.132013
Heat capacity at 298.15 K (cal/mol K): 33.995
Atomization energy at 0 K (kcal/mol): -1673.686357219
Atomization energy at 298.15 K (kcal/mol): -1683.752856597
Atomization enthalpy at 298.15 K (kcal/mol): -1693.829396119
Atomization free energy at 298.15 K (kcal/mol): -1554.692453058