Molecule SMILES: CCCCC(O)CO
Rotational constants A, B, C (GHz): 6.38832, 0.68887, 0.64991
Dipole moment mu (Debye): 2.4036
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1767.6111
Zero-point vibrational energy (Hartree): 0.198638
Internal energy at 0 K (Hartree): -387.345107
Internal energy at 298.15 K (Hartree): -387.334858
Enthalpy at 298.15 K (Hartree): -387.333914
Free energy at 298.15 K (Hartree): -387.380763
Heat capacity at 298.15 K (cal/mol K): 36.631
Atomization energy at 0 K (kcal/mol): -1965.041295955
Atomization energy at 298.15 K (kcal/mol): -1978.1618816361
Atomization enthalpy at 298.15 K (kcal/mol): -1990.610405178
Atomization free energy at 298.15 K (kcal/mol): -1820.2900298711