Molecule SMILES: CC1OC(C)C1=O
Rotational constants A, B, C (GHz): 3.57419, 2.53247, 1.82212
Dipole moment mu (Debye): 0.9851
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 742.7165
Zero-point vibrational energy (Hartree): 0.122875
Internal energy at 0 K (Hartree): -345.661657
Internal energy at 298.15 K (Hartree): -345.654119
Enthalpy at 298.15 K (Hartree): -345.653175
Free energy at 298.15 K (Hartree): -345.693378
Heat capacity at 298.15 K (cal/mol K): 26.476
Atomization energy at 0 K (kcal/mol): -1441.046180595
Atomization energy at 298.15 K (kcal/mol): -1449.647446458
Atomization enthalpy at 298.15 K (kcal/mol): -1457.945625474
Atomization free energy at 298.15 K (kcal/mol): -1343.065670317