Molecule SMILES: OC1C2(O)CC1(O)C2=O
Rotational constants A, B, C (GHz): 2.03281, 1.92647, 1.2178
Dipole moment mu (Debye): 1.4994
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1004.9643
Zero-point vibrational energy (Hartree): 0.109465
Internal energy at 0 K (Hartree): -494.847991
Internal energy at 298.15 K (Hartree): -494.838915
Enthalpy at 298.15 K (Hartree): -494.837971
Free energy at 298.15 K (Hartree): -494.881764
Heat capacity at 298.15 K (cal/mol K): 32.829
Atomization energy at 0 K (kcal/mol): -1477.2672550931
Atomization energy at 298.15 K (kcal/mol): -1484.903412114
Atomization enthalpy at 298.15 K (kcal/mol): -1493.200336112
Atomization free energy at 298.15 K (kcal/mol): -1375.1790709011