Molecule SMILES: C(COCC=O)O
Rotational constants A, B, C (GHz): 8.53743, 1.01945, 0.94852
Dipole moment mu (Debye): 1.9188
Isotropic polarizability alpha (Bohr^3): 55.01
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1157.709
Zero-point vibrational energy (Hartree): 0.12219
Internal energy at 0 K (Hartree): -382.777508
Internal energy at 298.15 K (Hartree): -382.769156
Enthalpy at 298.15 K (Hartree): -382.768212
Free energy at 298.15 K (Hartree): -382.81157
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1377.0678729911
Atomization energy at 298.15 K (kcal/mol): -1385.157719019
Atomization enthalpy at 298.15 K (kcal/mol): -1393.455898035
Atomization free energy at 298.15 K (kcal/mol): -1280.30033761