Molecule SMILES: C1CC(=O)C(C1=O)O
Rotational constants A, B, C (GHz): 2.90031, 2.22065, 1.35314
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 860.6874
Zero-point vibrational energy (Hartree): 0.105863
Internal energy at 0 K (Hartree): -419.715874
Internal energy at 298.15 K (Hartree): -419.708483
Enthalpy at 298.15 K (Hartree): -419.707539
Free energy at 298.15 K (Hartree): -419.747992
Heat capacity at 298.15 K (cal/mol K): 26.874
Atomization energy at 0 K (kcal/mol): -1434.886552251
Atomization energy at 298.15 K (kcal/mol): -1442.691509193
Atomization enthalpy at 298.15 K (kcal/mol): -1450.396064695
Atomization free energy at 298.15 K (kcal/mol): -1341.142982741