Molecule SMILES: C(C=O)C(CC=O)CO
Rotational constants A, B, C (GHz): 3.07611, 0.85187, 0.70655
Dipole moment mu (Debye): 4.9485
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1547.3282
Zero-point vibrational energy (Hartree): 0.155746
Internal energy at 0 K (Hartree): -460.175471
Internal energy at 298.15 K (Hartree): -460.165336
Enthalpy at 298.15 K (Hartree): -460.164392
Free energy at 298.15 K (Hartree): -460.211972
Heat capacity at 298.15 K (cal/mol K): 35.015
Atomization energy at 0 K (kcal/mol): -1818.7545153481
Atomization energy at 298.15 K (kcal/mol): -1829.280978823
Atomization enthalpy at 298.15 K (kcal/mol): -1839.949886841
Atomization free energy at 298.15 K (kcal/mol): -1691.892275836