Molecule SMILES: CC(O)C(O)C(O)C=O
Rotational constants A, B, C (GHz): 2.29149, 1.32854, 0.96743
Dipole moment mu (Debye): 1.3763
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1242.6705
Zero-point vibrational energy (Hartree): 0.155748
Internal energy at 0 K (Hartree): -497.304717
Internal energy at 298.15 K (Hartree): -497.29449
Enthalpy at 298.15 K (Hartree): -497.293546
Free energy at 298.15 K (Hartree): -497.339848
Heat capacity at 298.15 K (cal/mol K): 37.303
Atomization energy at 0 K (kcal/mol): -1763.1816907991
Atomization energy at 298.15 K (kcal/mol): -1773.649795937
Atomization enthalpy at 298.15 K (kcal/mol): -1784.318703955
Atomization free energy at 298.15 K (kcal/mol): -1635.203740285