Molecule SMILES: CC1(O)C2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.50573, 1.65436, 1.14549
Dipole moment mu (Debye): 2.2557
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1080.467
Zero-point vibrational energy (Hartree): 0.158141
Internal energy at 0 K (Hartree): -460.098957
Internal energy at 298.15 K (Hartree): -460.090398
Enthalpy at 298.15 K (Hartree): -460.089454
Free energy at 298.15 K (Hartree): -460.1312
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1770.7412917221
Atomization energy at 298.15 K (kcal/mol): -1782.2567093811
Atomization enthalpy at 298.15 K (kcal/mol): -1792.925617399
Atomization free energy at 298.15 K (kcal/mol): -1641.207118888