Molecule SMILES: COC(C)(C=O)C(C)C
Rotational constants A, B, C (GHz): 2.05135, 1.36146, 1.07757
Dipole moment mu (Debye): 2.5485
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1287.4202
Zero-point vibrational energy (Hartree): 0.200968
Internal energy at 0 K (Hartree): -425.429295
Internal energy at 298.15 K (Hartree): -425.417886
Enthalpy at 298.15 K (Hartree): -425.416942
Free energy at 298.15 K (Hartree): -425.465527
Heat capacity at 298.15 K (cal/mol K): 41.172
Atomization energy at 0 K (kcal/mol): -2114.0219726991
Atomization energy at 298.15 K (kcal/mol): -2127.303828193
Atomization enthalpy at 298.15 K (kcal/mol): -2140.344720231
Atomization free energy at 298.15 K (kcal/mol): -1960.505033394