Molecule SMILES: C1C=C(C(=O)O1)C=O
Rotational constants A, B, C (GHz): 3.88167, 1.88212, 1.27768
Dipole moment mu (Debye): 6.5407
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.088
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 865.2604
Zero-point vibrational energy (Hartree): 0.083572
Internal energy at 0 K (Hartree): -418.527415
Internal energy at 298.15 K (Hartree): -418.520705
Enthalpy at 298.15 K (Hartree): -418.519761
Free energy at 298.15 K (Hartree): -418.558799
Heat capacity at 298.15 K (cal/mol K): 23.58
Atomization energy at 0 K (kcal/mol): -1316.9694535341
Atomization energy at 298.15 K (kcal/mol): -1323.424638617
Atomization enthalpy at 298.15 K (kcal/mol): -1329.943202109
Atomization free energy at 298.15 K (kcal/mol): -1236.1362541901