Molecule SMILES: CC(C)(C)COCC=O
Rotational constants A, B, C (GHz): 3.91138, 0.64225, 0.63336
Dipole moment mu (Debye): 2.7599
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1874.2749
Zero-point vibrational energy (Hartree): 0.20065
Internal energy at 0 K (Hartree): -425.435637
Internal energy at 298.15 K (Hartree): -425.424128
Enthalpy at 298.15 K (Hartree): -425.423184
Free energy at 298.15 K (Hartree): -425.473295
Heat capacity at 298.15 K (cal/mol K): 40.417
Atomization energy at 0 K (kcal/mol): -2118.0016347771
Atomization energy at 298.15 K (kcal/mol): -2131.2207393711
Atomization enthalpy at 298.15 K (kcal/mol): -2144.261631409
Atomization free energy at 298.15 K (kcal/mol): -1965.3795233061