Molecule SMILES: CC(=O)CC(O)CO
Rotational constants A, B, C (GHz): 4.31476, 1.02483, 0.9269
Dipole moment mu (Debye): 3.6397
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1262.8562
Zero-point vibrational energy (Hartree): 0.150971
Internal energy at 0 K (Hartree): -422.090005
Internal energy at 298.15 K (Hartree): -422.080488
Enthalpy at 298.15 K (Hartree): -422.079543
Free energy at 298.15 K (Hartree): -422.12526
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1668.9718821021
Atomization energy at 298.15 K (kcal/mol): -1678.9969658861
Atomization enthalpy at 298.15 K (kcal/mol): -1689.072877899
Atomization free energy at 298.15 K (kcal/mol): -1550.4548847811