Molecule SMILES: OCC(O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.52427, 0.99607, 0.83422
Dipole moment mu (Debye): 2.1774
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1412.389
Zero-point vibrational energy (Hartree): 0.155926
Internal energy at 0 K (Hartree): -497.288877
Internal energy at 298.15 K (Hartree): -497.278195
Enthalpy at 298.15 K (Hartree): -497.277251
Free energy at 298.15 K (Hartree): -497.325104
Heat capacity at 298.15 K (cal/mol K): 37.27
Atomization energy at 0 K (kcal/mol): -1753.2419482391
Atomization energy at 298.15 K (kcal/mol): -1763.424536782
Atomization enthalpy at 298.15 K (kcal/mol): -1774.0934448
Atomization free energy at 298.15 K (kcal/mol): -1625.9517475891