Molecule SMILES: CC(C)(O)C1COCO1
Rotational constants A, B, C (GHz): 2.98415, 1.22114, 1.07398
Dipole moment mu (Debye): 0.7774
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1216.9987
Zero-point vibrational energy (Hartree): 0.181305
Internal energy at 0 K (Hartree): -461.368204
Internal energy at 298.15 K (Hartree): -461.35863
Enthalpy at 298.15 K (Hartree): -461.357686
Free energy at 298.15 K (Hartree): -461.402464
Heat capacity at 298.15 K (cal/mol K): 35.828
Atomization energy at 0 K (kcal/mol): -1939.3535875311
Atomization energy at 298.15 K (kcal/mol): -1952.009189043
Atomization enthalpy at 298.15 K (kcal/mol): -1963.864089071
Atomization free energy at 298.15 K (kcal/mol): -1797.7141385781