Molecule SMILES: CC(=O)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.83529, 1.64298, 1.36625
Dipole moment mu (Debye): 2.5769
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1025.8172
Zero-point vibrational energy (Hartree): 0.172441
Internal energy at 0 K (Hartree): -386.157992
Internal energy at 298.15 K (Hartree): -386.14776
Enthalpy at 298.15 K (Hartree): -386.146815
Free energy at 298.15 K (Hartree): -386.193342
Heat capacity at 298.15 K (cal/mol K): 36.402
Atomization energy at 0 K (kcal/mol): -1847.967569334
Atomization energy at 298.15 K (kcal/mol): -1859.32171718
Atomization enthalpy at 298.15 K (kcal/mol): -1870.583621203
Atomization free energy at 298.15 K (kcal/mol): -1716.395247268