Molecule SMILES: CC1(O)C(CO)CC1=O
Rotational constants A, B, C (GHz): 2.54782, 1.16339, 0.97328
Dipole moment mu (Debye): 1.2326
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1265.8113
Zero-point vibrational energy (Hartree): 0.1558
Internal energy at 0 K (Hartree): -460.161985
Internal energy at 298.15 K (Hartree): -460.151826
Enthalpy at 298.15 K (Hartree): -460.150882
Free energy at 298.15 K (Hartree): -460.197458
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1810.2919289741
Atomization energy at 298.15 K (kcal/mol): -1820.803332233
Atomization enthalpy at 298.15 K (kcal/mol): -1831.472240251
Atomization free energy at 298.15 K (kcal/mol): -1682.7846102101