Molecule SMILES: C(CC(=O)CO)C=O
Rotational constants A, B, C (GHz): 7.94676, 0.74124, 0.69932
Dipole moment mu (Debye): 1.6663
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1516.5673
Zero-point vibrational energy (Hartree): 0.126886
Internal energy at 0 K (Hartree): -420.899898
Internal energy at 298.15 K (Hartree): -420.890748
Enthalpy at 298.15 K (Hartree): -420.889803
Free energy at 298.15 K (Hartree): -420.935393
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1550.0206485531
Atomization energy at 298.15 K (kcal/mol): -1558.498922652
Atomization enthalpy at 298.15 K (kcal/mol): -1567.388842655
Atomization free energy at 298.15 K (kcal/mol): -1445.025215164