Molecule SMILES: CCCCC(O)CCO
Rotational constants A, B, C (GHz): 5.48303, 0.47805, 0.45555
Dipole moment mu (Debye): 0.224
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 2470.1761
Zero-point vibrational energy (Hartree): 0.22629
Internal energy at 0 K (Hartree): -426.630338
Internal energy at 298.15 K (Hartree): -426.618345
Enthalpy at 298.15 K (Hartree): -426.617401
Free energy at 298.15 K (Hartree): -426.668734
Heat capacity at 298.15 K (cal/mol K): 42.187
Atomization energy at 0 K (kcal/mol): -2239.8356446721
Atomization energy at 298.15 K (kcal/mol): -2254.528140398
Atomization enthalpy at 298.15 K (kcal/mol): -2268.755024446
Atomization free energy at 298.15 K (kcal/mol): -2074.305673071