Molecule SMILES: CC(CO)OC(C)(C)C
Rotational constants A, B, C (GHz): 2.32582, 1.05372, 0.93354
Dipole moment mu (Debye): 2.6069
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1457.948
Zero-point vibrational energy (Hartree): 0.224943
Internal energy at 0 K (Hartree): -426.632411
Internal energy at 298.15 K (Hartree): -426.620804
Enthalpy at 298.15 K (Hartree): -426.61986
Free energy at 298.15 K (Hartree): -426.669088
Heat capacity at 298.15 K (cal/mol K): 43.224
Atomization energy at 0 K (kcal/mol): -2241.136470829
Atomization energy at 298.15 K (kcal/mol): -2256.0711850291
Atomization enthalpy at 298.15 K (kcal/mol): -2270.298069077
Atomization free energy at 298.15 K (kcal/mol): -2074.527811257