Molecule SMILES: CC(O)C1C(O)C1(C)C
Rotational constants A, B, C (GHz): 2.08272, 1.23733, 1.03111
Dipole moment mu (Debye): 2.3746
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1335.3021
Zero-point vibrational energy (Hartree): 0.202205
Internal energy at 0 K (Hartree): -425.41411
Internal energy at 298.15 K (Hartree): -425.402904
Enthalpy at 298.15 K (Hartree): -425.40196
Free energy at 298.15 K (Hartree): -425.449885
Heat capacity at 298.15 K (cal/mol K): 41.436
Atomization energy at 0 K (kcal/mol): -2104.4932485341
Atomization energy at 298.15 K (kcal/mol): -2117.9024883551
Atomization enthalpy at 298.15 K (kcal/mol): -2130.943380393
Atomization free energy at 298.15 K (kcal/mol): -1950.6895376161