Molecule SMILES: CC(=O)C(C)(C)COC
Rotational constants A, B, C (GHz): 2.7929, 0.97975, 0.87663
Dipole moment mu (Debye): 1.6228
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1473.5737
Zero-point vibrational energy (Hartree): 0.20124
Internal energy at 0 K (Hartree): -425.443496
Internal energy at 298.15 K (Hartree): -425.431915
Enthalpy at 298.15 K (Hartree): -425.430971
Free energy at 298.15 K (Hartree): -425.48043
Heat capacity at 298.15 K (cal/mol K): 41.018
Atomization energy at 0 K (kcal/mol): -2122.9332280081
Atomization energy at 298.15 K (kcal/mol): -2136.1071519541
Atomization enthalpy at 298.15 K (kcal/mol): -2149.148043992
Atomization free energy at 298.15 K (kcal/mol): -1969.856800021