Molecule SMILES: CC1C(OC1=O)C(C)=O
Rotational constants A, B, C (GHz): 2.65199, 1.25697, 0.94973
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1234.982
Zero-point vibrational energy (Hartree): 0.133183
Internal energy at 0 K (Hartree): -459.013454
Internal energy at 298.15 K (Hartree): -459.004112
Enthalpy at 298.15 K (Hartree): -459.003167
Free energy at 298.15 K (Hartree): -459.04868
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1717.4300096091
Atomization energy at 298.15 K (kcal/mol): -1726.676982233
Atomization enthalpy at 298.15 K (kcal/mol): -1736.159270732
Atomization free energy at 298.15 K (kcal/mol): -1603.1386578941