Molecule SMILES: C(CC(C=O)C=O)C=O
Rotational constants A, B, C (GHz): 2.45524, 0.7954, 0.63445
Dipole moment mu (Debye): 1.6491
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1668.7383
Zero-point vibrational energy (Hartree): 0.130989
Internal energy at 0 K (Hartree): -458.980395
Internal energy at 298.15 K (Hartree): -458.970096
Enthalpy at 298.15 K (Hartree): -458.969152
Free energy at 298.15 K (Hartree): -459.018467
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1696.6851895781
Atomization energy at 298.15 K (kcal/mol): -1705.331636089
Atomization enthalpy at 298.15 K (kcal/mol): -1714.814552097
Atomization free energy at 298.15 K (kcal/mol): -1584.1797284771