Molecule SMILES: C1C(CO1)C=O
Rotational constants A, B, C (GHz): 9.92569, 2.31264, 2.09564
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 46.85
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 583.4738
Zero-point vibrational energy (Hartree): 0.095867
Internal energy at 0 K (Hartree): -306.347185
Internal energy at 298.15 K (Hartree): -306.341242
Enthalpy at 298.15 K (Hartree): -306.340298
Free energy at 298.15 K (Hartree): -306.377564
Heat capacity at 298.15 K (cal/mol K): 19.531
Atomization energy at 0 K (kcal/mol): -1147.9028412091
Atomization energy at 298.15 K (kcal/mol): -1154.838698186
Atomization enthalpy at 298.15 K (kcal/mol): -1161.358516696
Atomization free energy at 298.15 K (kcal/mol): -1071.57829403