Molecule SMILES: CCOC(C)C(=O)CC
Rotational constants A, B, C (GHz): 2.37242, 0.93656, 0.70441
Dipole moment mu (Debye): 2.6959
Isotropic polarizability alpha (Bohr^3): 83.58
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1688.9614
Zero-point vibrational energy (Hartree): 0.201373
Internal energy at 0 K (Hartree): -425.450894
Internal energy at 298.15 K (Hartree): -425.439288
Enthalpy at 298.15 K (Hartree): -425.438344
Free energy at 298.15 K (Hartree): -425.489248
Heat capacity at 298.15 K (cal/mol K): 40.262
Atomization energy at 0 K (kcal/mol): -2127.5755395901
Atomization energy at 298.15 K (kcal/mol): -2140.7337758111
Atomization enthalpy at 298.15 K (kcal/mol): -2153.774667849
Atomization free energy at 298.15 K (kcal/mol): -1975.3901743831