Molecule SMILES: C1C=C(C(=O)CO1)C=O
Rotational constants A, B, C (GHz): 2.6568, 1.43228, 0.95316
Dipole moment mu (Debye): 3.2392
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1537
Electronic spatial extent r2 (Bohr^2): 1153.9912
Zero-point vibrational energy (Hartree): 0.111986
Internal energy at 0 K (Hartree): -457.791325
Internal energy at 298.15 K (Hartree): -457.783403
Enthalpy at 298.15 K (Hartree): -457.782458
Free energy at 298.15 K (Hartree): -457.82426
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1578.384682862
Atomization energy at 298.15 K (kcal/mol): -1586.745612778
Atomization enthalpy at 298.15 K (kcal/mol): -1595.041909267
Atomization free energy at 298.15 K (kcal/mol): -1476.0266698001