Molecule SMILES: CC(C)(C)C(=O)OC
Rotational constants A, B, C (GHz): 3.13954, 1.50059, 1.32093
Dipole moment mu (Debye): 1.7153
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1061.968
Zero-point vibrational energy (Hartree): 0.17386
Internal energy at 0 K (Hartree): -386.188291
Internal energy at 298.15 K (Hartree): -386.178203
Enthalpy at 298.15 K (Hartree): -386.177259
Free energy at 298.15 K (Hartree): -386.223234
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -1866.980464525
Atomization energy at 298.15 K (kcal/mol): -1878.424973667
Atomization enthalpy at 298.15 K (kcal/mol): -1889.687505199
Atomization free energy at 298.15 K (kcal/mol): -1735.152746296