Molecule SMILES: CC1OC(=O)C1CC=O
Rotational constants A, B, C (GHz): 2.58598, 1.12289, 0.84005
Dipole moment mu (Debye): 4.0313
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1333.4164
Zero-point vibrational energy (Hartree): 0.133836
Internal energy at 0 K (Hartree): -459.001705
Internal energy at 298.15 K (Hartree): -458.99259
Enthalpy at 298.15 K (Hartree): -458.991645
Free energy at 298.15 K (Hartree): -459.036774
Heat capacity at 298.15 K (cal/mol K): 31.736
Atomization energy at 0 K (kcal/mol): -1710.0574063681
Atomization energy at 298.15 K (kcal/mol): -1719.4468235351
Atomization enthalpy at 298.15 K (kcal/mol): -1728.9291120341
Atomization free energy at 298.15 K (kcal/mol): -1595.66753574