Molecule SMILES: COCC(=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.38755, 1.07497, 0.84749
Dipole moment mu (Debye): 4.8924
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1382.6709
Zero-point vibrational energy (Hartree): 0.13143
Internal energy at 0 K (Hartree): -496.098507
Internal energy at 298.15 K (Hartree): -496.08836
Enthalpy at 298.15 K (Hartree): -496.087416
Free energy at 298.15 K (Hartree): -496.134809
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -1634.1256798231
Atomization energy at 298.15 K (kcal/mol): -1642.866880193
Atomization enthalpy at 298.15 K (kcal/mol): -1652.349796201
Atomization free energy at 298.15 K (kcal/mol): -1520.2535041201