Molecule SMILES: CCOC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.72119, 1.1472, 1.09814
Dipole moment mu (Debye): 2.7456
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1200.8006
Zero-point vibrational energy (Hartree): 0.172311
Internal energy at 0 K (Hartree): -386.151416
Internal energy at 298.15 K (Hartree): -386.141053
Enthalpy at 298.15 K (Hartree): -386.140109
Free energy at 298.15 K (Hartree): -386.189349
Heat capacity at 298.15 K (cal/mol K): 35.838
Atomization energy at 0 K (kcal/mol): -1843.84107015
Atomization energy at 298.15 K (kcal/mol): -1855.113014317
Atomization enthalpy at 298.15 K (kcal/mol): -1866.375545849
Atomization free energy at 298.15 K (kcal/mol): -1713.889603831