Molecule SMILES: CCC(C)(C)OCC=O
Rotational constants A, B, C (GHz): 2.53624, 0.86069, 0.76305
Dipole moment mu (Debye): 3.0777
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1618.3044
Zero-point vibrational energy (Hartree): 0.200602
Internal energy at 0 K (Hartree): -425.43635
Internal energy at 298.15 K (Hartree): -425.424818
Enthalpy at 298.15 K (Hartree): -425.423873
Free energy at 298.15 K (Hartree): -425.474241
Heat capacity at 298.15 K (cal/mol K): 40.716
Atomization energy at 0 K (kcal/mol): -2118.4490486941
Atomization energy at 298.15 K (kcal/mol): -2131.6537205811
Atomization enthalpy at 298.15 K (kcal/mol): -2144.6939851101
Atomization free energy at 298.15 K (kcal/mol): -1965.9731468201