Molecule SMILES: C1C(COCO1)(C=O)O
Rotational constants A, B, C (GHz): 3.37927, 1.2209, 1.11782
Dipole moment mu (Debye): 2.9679
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1109.2199
Zero-point vibrational energy (Hartree): 0.135533
Internal energy at 0 K (Hartree): -496.096786
Internal energy at 298.15 K (Hartree): -496.08865
Enthalpy at 298.15 K (Hartree): -496.087706
Free energy at 298.15 K (Hartree): -496.129535
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1633.0457368341
Atomization energy at 298.15 K (kcal/mol): -1643.048857803
Atomization enthalpy at 298.15 K (kcal/mol): -1652.531773811
Atomization free energy at 298.15 K (kcal/mol): -1516.944021654