Molecule SMILES: OC(C=O)C1CC(=O)O1
Rotational constants A, B, C (GHz): 4.25483, 0.92849, 0.80321
Dipole moment mu (Debye): 1.6692
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2876
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1333.4843
Zero-point vibrational energy (Hartree): 0.110639
Internal energy at 0 K (Hartree): -494.929178
Internal energy at 298.15 K (Hartree): -494.920787
Enthalpy at 298.15 K (Hartree): -494.919843
Free energy at 298.15 K (Hartree): -494.963154
Heat capacity at 298.15 K (cal/mol K): 29.867
Atomization energy at 0 K (kcal/mol): -1528.2128282761
Atomization energy at 298.15 K (kcal/mol): -1536.278828962
Atomization enthalpy at 298.15 K (kcal/mol): -1544.57575296
Atomization free energy at 298.15 K (kcal/mol): -1426.252028411