Molecule SMILES: OC1C(O)C(=O)CC1=O
Rotational constants A, B, C (GHz): 2.48321, 1.55057, 1.13371
Dipole moment mu (Debye): 1.8488
Isotropic polarizability alpha (Bohr^3): 61.52
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1047.4724
Zero-point vibrational energy (Hartree): 0.110282
Internal energy at 0 K (Hartree): -494.928284
Internal energy at 298.15 K (Hartree): -494.919586
Enthalpy at 298.15 K (Hartree): -494.918642
Free energy at 298.15 K (Hartree): -494.962198
Heat capacity at 298.15 K (cal/mol K): 31.455
Atomization energy at 0 K (kcal/mol): -1527.6518352301
Atomization energy at 298.15 K (kcal/mol): -1535.525190653
Atomization enthalpy at 298.15 K (kcal/mol): -1543.822114651
Atomization free energy at 298.15 K (kcal/mol): -1425.652129807