Molecule SMILES: CC1C2OC(C1O)C2=O
Rotational constants A, B, C (GHz): 2.90258, 1.47694, 1.25839
Dipole moment mu (Debye): 1.7872
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1030.5554
Zero-point vibrational energy (Hartree): 0.135676
Internal energy at 0 K (Hartree): -458.947309
Internal energy at 298.15 K (Hartree): -458.939406
Enthalpy at 298.15 K (Hartree): -458.938461
Free energy at 298.15 K (Hartree): -458.979672
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1675.9234268041
Atomization energy at 298.15 K (kcal/mol): -1686.073384879
Atomization enthalpy at 298.15 K (kcal/mol): -1695.555673378
Atomization free energy at 298.15 K (kcal/mol): -1559.835516822