Molecule SMILES: CC(O)C(=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.81918, 1.04083, 0.90306
Dipole moment mu (Debye): 2.979
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1311.8692
Zero-point vibrational energy (Hartree): 0.131625
Internal energy at 0 K (Hartree): -496.112807
Internal energy at 298.15 K (Hartree): -496.10287
Enthalpy at 298.15 K (Hartree): -496.101925
Free energy at 298.15 K (Hartree): -496.148253
Heat capacity at 298.15 K (cal/mol K): 35.058
Atomization energy at 0 K (kcal/mol): -1643.0990585231
Atomization energy at 298.15 K (kcal/mol): -1651.972035783
Atomization enthalpy at 298.15 K (kcal/mol): -1661.4543242821
Atomization free energy at 298.15 K (kcal/mol): -1528.689735116