Molecule SMILES: CC(=O)COC(C)(C)C
Rotational constants A, B, C (GHz): 3.08691, 0.82057, 0.76495
Dipole moment mu (Debye): 3.4936
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1648.597
Zero-point vibrational energy (Hartree): 0.199863
Internal energy at 0 K (Hartree): -425.447851
Internal energy at 298.15 K (Hartree): -425.436131
Enthalpy at 298.15 K (Hartree): -425.435187
Free energy at 298.15 K (Hartree): -425.486157
Heat capacity at 298.15 K (cal/mol K): 41.504
Atomization energy at 0 K (kcal/mol): -2125.6660297031
Atomization energy at 298.15 K (kcal/mol): -2138.7527298981
Atomization enthalpy at 298.15 K (kcal/mol): -2151.793621936
Atomization free energy at 298.15 K (kcal/mol): -1973.450544064