Molecule SMILES: C(CC(CO)CO)C=O
Rotational constants A, B, C (GHz): 3.42062, 0.6351, 0.56238
Dipole moment mu (Debye): 3.7521
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1915.7804
Zero-point vibrational energy (Hartree): 0.179879
Internal energy at 0 K (Hartree): -461.361673
Internal energy at 298.15 K (Hartree): -461.350847
Enthalpy at 298.15 K (Hartree): -461.349903
Free energy at 298.15 K (Hartree): -461.399084
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -1935.2553262521
Atomization energy at 298.15 K (kcal/mol): -1947.125286496
Atomization enthalpy at 298.15 K (kcal/mol): -1958.980186524
Atomization free energy at 298.15 K (kcal/mol): -1795.5931581581