Molecule SMILES: COCC(C)C(C)=O
Rotational constants A, B, C (GHz): 4.00322, 1.04192, 0.93242
Dipole moment mu (Debye): 1.6588
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1323.2874
Zero-point vibrational energy (Hartree): 0.173424
Internal energy at 0 K (Hartree): -386.155318
Internal energy at 298.15 K (Hartree): -386.144983
Enthalpy at 298.15 K (Hartree): -386.144039
Free energy at 298.15 K (Hartree): -386.191474
Heat capacity at 298.15 K (cal/mol K): 35.09
Atomization energy at 0 K (kcal/mol): -1846.2896102681
Atomization energy at 298.15 K (kcal/mol): -1857.5791246871
Atomization enthalpy at 298.15 K (kcal/mol): -1868.841656219
Atomization free energy at 298.15 K (kcal/mol): -1715.223060456