Molecule SMILES: CC(O)C(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.20524, 1.23725, 0.98582
Dipole moment mu (Debye): 2.7336
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1367.7927
Zero-point vibrational energy (Hartree): 0.225842
Internal energy at 0 K (Hartree): -426.638801
Internal energy at 298.15 K (Hartree): -426.627495
Enthalpy at 298.15 K (Hartree): -426.626551
Free energy at 298.15 K (Hartree): -426.674419
Heat capacity at 298.15 K (cal/mol K): 43.455
Atomization energy at 0 K (kcal/mol): -2245.1462533391
Atomization energy at 298.15 K (kcal/mol): -2260.2698477481
Atomization enthalpy at 298.15 K (kcal/mol): -2274.496731796
Atomization free energy at 298.15 K (kcal/mol): -2077.873061736