Molecule SMILES: CCCC(O)CCO
Rotational constants A, B, C (GHz): 5.73205, 0.71417, 0.66415
Dipole moment mu (Debye): 0.2259
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1734.4584
Zero-point vibrational energy (Hartree): 0.197972
Internal energy at 0 K (Hartree): -387.341796
Internal energy at 298.15 K (Hartree): -387.331189
Enthalpy at 298.15 K (Hartree): -387.330245
Free energy at 298.15 K (Hartree): -387.377884
Heat capacity at 298.15 K (cal/mol K): 37.296
Atomization energy at 0 K (kcal/mol): -1962.963613656
Atomization energy at 298.15 K (kcal/mol): -1975.859551115
Atomization enthalpy at 298.15 K (kcal/mol): -1988.308074657
Atomization free energy at 298.15 K (kcal/mol): -1818.48343146