Molecule SMILES: CC(C)(C(=O)COC)O
Rotational constants A, B, C (GHz): 2.9988, 0.90453, 0.82659
Dipole moment mu (Debye): 3.3532
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1522.9609
Zero-point vibrational energy (Hartree): 0.177052
Internal energy at 0 K (Hartree): -461.367379
Internal energy at 298.15 K (Hartree): -461.356036
Enthalpy at 298.15 K (Hartree): -461.355092
Free energy at 298.15 K (Hartree): -461.404642
Heat capacity at 298.15 K (cal/mol K): 39.951
Atomization energy at 0 K (kcal/mol): -1938.8358926061
Atomization energy at 298.15 K (kcal/mol): -1950.3814306971
Atomization enthalpy at 298.15 K (kcal/mol): -1962.2363307251
Atomization free energy at 298.15 K (kcal/mol): -1799.08085318