Molecule SMILES: CC1C(C=O)C(O)C1=O
Rotational constants A, B, C (GHz): 1.97094, 1.60285, 1.05094
Dipole moment mu (Debye): 2.674
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1152.0626
Zero-point vibrational energy (Hartree): 0.132709
Internal energy at 0 K (Hartree): -458.970389
Internal energy at 298.15 K (Hartree): -458.960877
Enthalpy at 298.15 K (Hartree): -458.959933
Free energy at 298.15 K (Hartree): -459.005225
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1690.4063345241
Atomization energy at 298.15 K (kcal/mol): -1699.546630618
Atomization enthalpy at 298.15 K (kcal/mol): -1709.029546626
Atomization free energy at 298.15 K (kcal/mol): -1575.870254299