Molecule SMILES: OC(COCC=O)C=O
Rotational constants A, B, C (GHz): 3.19282, 0.89041, 0.73519
Dipole moment mu (Debye): 3.8341
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1470.7117
Zero-point vibrational energy (Hartree): 0.131475
Internal energy at 0 K (Hartree): -496.092186
Internal energy at 298.15 K (Hartree): -496.082329
Enthalpy at 298.15 K (Hartree): -496.081385
Free energy at 298.15 K (Hartree): -496.128542
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1630.1591954341
Atomization energy at 298.15 K (kcal/mol): -1639.0823734141
Atomization enthalpy at 298.15 K (kcal/mol): -1648.565289422
Atomization free energy at 298.15 K (kcal/mol): -1516.320905217