Molecule SMILES: CCCC(C)(CO)CO
Rotational constants A, B, C (GHz): 2.42127, 0.92144, 0.82688
Dipole moment mu (Debye): 2.3171
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1578.0455
Zero-point vibrational energy (Hartree): 0.227027
Internal energy at 0 K (Hartree): -426.625733
Internal energy at 298.15 K (Hartree): -426.614271
Enthalpy at 298.15 K (Hartree): -426.613327
Free energy at 298.15 K (Hartree): -426.66198
Heat capacity at 298.15 K (cal/mol K): 42.458
Atomization energy at 0 K (kcal/mol): -2236.9459657271
Atomization energy at 298.15 K (kcal/mol): -2251.9716687321
Atomization enthalpy at 298.15 K (kcal/mol): -2266.1985527801
Atomization free energy at 298.15 K (kcal/mol): -2070.0674772851