Molecule SMILES: CCCC(C)(O)C(C)O
Rotational constants A, B, C (GHz): 2.70366, 0.92825, 0.82177
Dipole moment mu (Debye): 2.259
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1579.188
Zero-point vibrational energy (Hartree): 0.225729
Internal energy at 0 K (Hartree): -426.640328
Internal energy at 298.15 K (Hartree): -426.62871
Enthalpy at 298.15 K (Hartree): -426.627766
Free energy at 298.15 K (Hartree): -426.676576
Heat capacity at 298.15 K (cal/mol K): 43.485
Atomization energy at 0 K (kcal/mol): -2246.1044595821
Atomization energy at 298.15 K (kcal/mol): -2261.0322711831
Atomization enthalpy at 298.15 K (kcal/mol): -2275.2591552311
Atomization free energy at 298.15 K (kcal/mol): -2079.2265986491