Molecule SMILES: CC(O)C1CC(=O)C1O
Rotational constants A, B, C (GHz): 3.04638, 1.08447, 0.88488
Dipole moment mu (Debye): 1.9803
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1320.4924
Zero-point vibrational energy (Hartree): 0.156172
Internal energy at 0 K (Hartree): -460.157548
Internal energy at 298.15 K (Hartree): -460.147654
Enthalpy at 298.15 K (Hartree): -460.14671
Free energy at 298.15 K (Hartree): -460.192627
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1807.5076715411
Atomization energy at 298.15 K (kcal/mol): -1818.185364685
Atomization enthalpy at 298.15 K (kcal/mol): -1828.854272703
Atomization free energy at 298.15 K (kcal/mol): -1679.7531142311