Molecule SMILES: COCCC(O)C(C)C
Rotational constants A, B, C (GHz): 3.84747, 0.6172, 0.59083
Dipole moment mu (Debye): 0.4371
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 2037.7553
Zero-point vibrational energy (Hartree): 0.225659
Internal energy at 0 K (Hartree): -426.622268
Internal energy at 298.15 K (Hartree): -426.61033
Enthalpy at 298.15 K (Hartree): -426.609386
Free energy at 298.15 K (Hartree): -426.660032
Heat capacity at 298.15 K (cal/mol K): 42.299
Atomization energy at 0 K (kcal/mol): -2234.7716470421
Atomization energy at 298.15 K (kcal/mol): -2249.4986557631
Atomization enthalpy at 298.15 K (kcal/mol): -2263.725539811
Atomization free energy at 298.15 K (kcal/mol): -2068.8450897531