Molecule SMILES: COC(C)C(C)=O
Rotational constants A, B, C (GHz): 4.03197, 1.97465, 1.42103
Dipole moment mu (Debye): 2.6932
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 877.2099
Zero-point vibrational energy (Hartree): 0.144777
Internal energy at 0 K (Hartree): -346.867624
Internal energy at 298.15 K (Hartree): -346.858741
Enthalpy at 298.15 K (Hartree): -346.857796
Free energy at 298.15 K (Hartree): -346.901532
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1569.949706884
Atomization energy at 298.15 K (kcal/mol): -1579.48407863
Atomization enthalpy at 298.15 K (kcal/mol): -1588.967622147
Atomization free energy at 298.15 K (kcal/mol): -1459.970597017