Molecule SMILES: CC(C=O)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.58314, 1.02087, 0.94757
Dipole moment mu (Debye): 2.5642
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1333.9537
Zero-point vibrational energy (Hartree): 0.154502
Internal energy at 0 K (Hartree): -460.194102
Internal energy at 298.15 K (Hartree): -460.183353
Enthalpy at 298.15 K (Hartree): -460.182409
Free energy at 298.15 K (Hartree): -460.231594
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1830.4456355271
Atomization energy at 298.15 K (kcal/mol): -1840.5868084761
Atomization enthalpy at 298.15 K (kcal/mol): -1851.2557164941
Atomization free energy at 298.15 K (kcal/mol): -1704.205257434