Molecule SMILES: CC(C)OC(C)CC=O
Rotational constants A, B, C (GHz): 2.19756, 0.93416, 0.74742
Dipole moment mu (Debye): 3.2172
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1626.1865
Zero-point vibrational energy (Hartree): 0.201138
Internal energy at 0 K (Hartree): -425.442523
Internal energy at 298.15 K (Hartree): -425.431117
Enthalpy at 298.15 K (Hartree): -425.430173
Free energy at 298.15 K (Hartree): -425.480422
Heat capacity at 298.15 K (cal/mol K): 40.231
Atomization energy at 0 K (kcal/mol): -2122.3226617511
Atomization energy at 298.15 K (kcal/mol): -2135.606399772
Atomization enthalpy at 298.15 K (kcal/mol): -2148.64729181
Atomization free energy at 298.15 K (kcal/mol): -1969.851779949