Molecule SMILES: CCOC(C)(C)C(=O)C
Rotational constants A, B, C (GHz): 2.45829, 1.08277, 0.91336
Dipole moment mu (Debye): 2.649
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1427.4795
Zero-point vibrational energy (Hartree): 0.200511
Internal energy at 0 K (Hartree): -425.451755
Internal energy at 298.15 K (Hartree): -425.440059
Enthalpy at 298.15 K (Hartree): -425.439114
Free energy at 298.15 K (Hartree): -425.49055
Heat capacity at 298.15 K (cal/mol K): 41.432
Atomization energy at 0 K (kcal/mol): -2128.1158248391
Atomization energy at 298.15 K (kcal/mol): -2141.2175852501
Atomization enthalpy at 298.15 K (kcal/mol): -2154.257849779
Atomization free energy at 298.15 K (kcal/mol): -1976.2071911011