Molecule SMILES: C1C(CO1)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.92615, 0.83733, 0.73821
Dipole moment mu (Debye): 1.3121
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.147
Electronic spatial extent r2 (Bohr^2): 1484.7937
Zero-point vibrational energy (Hartree): 0.133455
Internal energy at 0 K (Hartree): -458.953822
Internal energy at 298.15 K (Hartree): -458.944631
Enthalpy at 298.15 K (Hartree): -458.943687
Free energy at 298.15 K (Hartree): -458.990028
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1680.0103929211
Atomization energy at 298.15 K (kcal/mol): -1689.3521194041
Atomization enthalpy at 298.15 K (kcal/mol): -1698.835035412
Atomization free energy at 298.15 K (kcal/mol): -1566.334000026