Molecule SMILES: CC(C)C(C)(C)OC=O
Rotational constants A, B, C (GHz): 2.58514, 1.03867, 0.91521
Dipole moment mu (Debye): 4.2695
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1416.1716
Zero-point vibrational energy (Hartree): 0.201721
Internal energy at 0 K (Hartree): -425.463872
Internal energy at 298.15 K (Hartree): -425.452717
Enthalpy at 298.15 K (Hartree): -425.451772
Free energy at 298.15 K (Hartree): -425.4997
Heat capacity at 298.15 K (cal/mol K): 40.886
Atomization energy at 0 K (kcal/mol): -2135.7193513921
Atomization energy at 298.15 K (kcal/mol): -2149.1605941721
Atomization enthalpy at 298.15 K (kcal/mol): -2162.200858701
Atomization free energy at 298.15 K (kcal/mol): -1981.9488984511