Molecule SMILES: CCC(O)C(C)O
Rotational constants A, B, C (GHz): 4.59414, 1.55391, 1.46149
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 943.7099
Zero-point vibrational energy (Hartree): 0.169663
Internal energy at 0 K (Hartree): -348.062001
Internal energy at 298.15 K (Hartree): -348.053042
Enthalpy at 298.15 K (Hartree): -348.052098
Free energy at 298.15 K (Hartree): -348.094808
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1691.5804038631
Atomization energy at 298.15 K (kcal/mol): -1702.844190413
Atomization enthalpy at 298.15 K (kcal/mol): -1713.514353449
Atomization free energy at 298.15 K (kcal/mol): -1567.539444815