Molecule SMILES: CC1(O)C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 2.64095, 1.54104, 1.21796
Dipole moment mu (Debye): 3.791
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0989
HOMO-LUMO gap (Hartree): 0.1385
Electronic spatial extent r2 (Bohr^2): 1029.3487
Zero-point vibrational energy (Hartree): 0.110553
Internal energy at 0 K (Hartree): -457.797196
Internal energy at 298.15 K (Hartree): -457.788679
Enthalpy at 298.15 K (Hartree): -457.787735
Free energy at 298.15 K (Hartree): -457.830438
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1582.0687882011
Atomization energy at 298.15 K (kcal/mol): -1590.056350262
Atomization enthalpy at 298.15 K (kcal/mol): -1598.35327426
Atomization free energy at 298.15 K (kcal/mol): -1479.903420402