Molecule SMILES: C(CO)C(=O)OCC=O
Rotational constants A, B, C (GHz): 5.96585, 0.5676, 0.54458
Dipole moment mu (Debye): 2.5803
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1950.8888
Zero-point vibrational energy (Hartree): 0.13174
Internal energy at 0 K (Hartree): -496.129839
Internal energy at 298.15 K (Hartree): -496.119412
Enthalpy at 298.15 K (Hartree): -496.118468
Free energy at 298.15 K (Hartree): -496.168497
Heat capacity at 298.15 K (cal/mol K): 34.081
Atomization energy at 0 K (kcal/mol): -1653.7867918111
Atomization energy at 298.15 K (kcal/mol): -1662.352289661
Atomization enthalpy at 298.15 K (kcal/mol): -1671.835205669
Atomization free energy at 298.15 K (kcal/mol): -1541.3930273121