Molecule SMILES: CC(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 2.77274, 1.54475, 1.11479
Dipole moment mu (Debye): 3.2568
Isotropic polarizability alpha (Bohr^3): 62.55
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1063.7167
Zero-point vibrational energy (Hartree): 0.126591
Internal energy at 0 K (Hartree): -420.900013
Internal energy at 298.15 K (Hartree): -420.890719
Enthalpy at 298.15 K (Hartree): -420.889775
Free energy at 298.15 K (Hartree): -420.934912
Heat capacity at 298.15 K (cal/mol K): 31.457
Atomization energy at 0 K (kcal/mol): -1550.0928120881
Atomization energy at 298.15 K (kcal/mol): -1558.480724891
Atomization enthalpy at 298.15 K (kcal/mol): -1567.371272403
Atomization free energy at 298.15 K (kcal/mol): -1444.723383335