Molecule SMILES: COCC(O)C(=O)CO
Rotational constants A, B, C (GHz): 1.9691, 1.14252, 0.77111
Dipole moment mu (Debye): 2.4547
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1474.3632
Zero-point vibrational energy (Hartree): 0.155683
Internal energy at 0 K (Hartree): -497.295264
Internal energy at 298.15 K (Hartree): -497.284704
Enthalpy at 298.15 K (Hartree): -497.28376
Free energy at 298.15 K (Hartree): -497.331949
Heat capacity at 298.15 K (cal/mol K): 36.511
Atomization energy at 0 K (kcal/mol): -1757.2498482221
Atomization energy at 298.15 K (kcal/mol): -1767.508992863
Atomization enthalpy at 298.15 K (kcal/mol): -1778.177900881
Atomization free energy at 298.15 K (kcal/mol): -1630.2470466941