Molecule SMILES: C1CC(=O)C(C(=O)C1)O
Rotational constants A, B, C (GHz): 1.99534, 1.93246, 1.09941
Dipole moment mu (Debye): 4.6773
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1084.567
Zero-point vibrational energy (Hartree): 0.135927
Internal energy at 0 K (Hartree): -459.012772
Internal energy at 298.15 K (Hartree): -459.004651
Enthalpy at 298.15 K (Hartree): -459.003707
Free energy at 298.15 K (Hartree): -459.045607
Heat capacity at 298.15 K (cal/mol K): 30.802
Atomization energy at 0 K (kcal/mol): -1717.0020484711
Atomization energy at 298.15 K (kcal/mol): -1727.0152095841
Atomization enthalpy at 298.15 K (kcal/mol): -1736.498125592
Atomization free energy at 298.15 K (kcal/mol): -1601.2103227371