Molecule SMILES: CC(=O)CC(=O)CO
Rotational constants A, B, C (GHz): 3.61013, 1.23837, 1.07064
Dipole moment mu (Debye): 2.2408
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1121.2392
Zero-point vibrational energy (Hartree): 0.126439
Internal energy at 0 K (Hartree): -420.903644
Internal energy at 298.15 K (Hartree): -420.89425
Enthalpy at 298.15 K (Hartree): -420.893306
Free energy at 298.15 K (Hartree): -420.938959
Heat capacity at 298.15 K (cal/mol K): 31.753
Atomization energy at 0 K (kcal/mol): -1552.3712972671
Atomization energy at 298.15 K (kcal/mol): -1560.6964591701
Atomization enthalpy at 298.15 K (kcal/mol): -1569.587006682
Atomization free energy at 298.15 K (kcal/mol): -1447.262912258