Molecule SMILES: C1CC(=O)C(C1=O)CO
Rotational constants A, B, C (GHz): 2.25219, 1.55941, 0.96245
Dipole moment mu (Debye): 3.4269
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1175.8878
Zero-point vibrational energy (Hartree): 0.134944
Internal energy at 0 K (Hartree): -459.009966
Internal energy at 298.15 K (Hartree): -459.001341
Enthalpy at 298.15 K (Hartree): -459.000396
Free energy at 298.15 K (Hartree): -459.044415
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1715.2412582171
Atomization energy at 298.15 K (kcal/mol): -1724.938154794
Atomization enthalpy at 298.15 K (kcal/mol): -1734.420443293
Atomization free energy at 298.15 K (kcal/mol): -1600.462332009