Molecule SMILES: OCC(C=O)C(O)C=O
Rotational constants A, B, C (GHz): 2.26412, 1.14584, 0.83229
Dipole moment mu (Debye): 1.9215
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1341.3597
Zero-point vibrational energy (Hartree): 0.132197
Internal energy at 0 K (Hartree): -496.1025
Internal energy at 298.15 K (Hartree): -496.092561
Enthalpy at 298.15 K (Hartree): -496.091617
Free energy at 298.15 K (Hartree): -496.138089
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -1636.6313232601
Atomization energy at 298.15 K (kcal/mol): -1645.503045502
Atomization enthalpy at 298.15 K (kcal/mol): -1654.98596151
Atomization free energy at 298.15 K (kcal/mol): -1522.31173364