Molecule SMILES: C1CC=C(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.96966, 1.2195, 0.88405
Dipole moment mu (Debye): 2.2889
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0982
HOMO-LUMO gap (Hartree): 0.1483
Electronic spatial extent r2 (Bohr^2): 1271.5898
Zero-point vibrational energy (Hartree): 0.135338
Internal energy at 0 K (Hartree): -421.862474
Internal energy at 298.15 K (Hartree): -421.853935
Enthalpy at 298.15 K (Hartree): -421.852991
Free energy at 298.15 K (Hartree): -421.896656
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1759.3645535521
Atomization energy at 298.15 K (kcal/mol): -1769.116043412
Atomization enthalpy at 298.15 K (kcal/mol): -1778.59895942
Atomization free energy at 298.15 K (kcal/mol): -1644.674106113