Molecule SMILES: CCCCC(O)CC
Rotational constants A, B, C (GHz): 6.0769, 0.68925, 0.65071
Dipole moment mu (Debye): 1.4057
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1838.2787
Zero-point vibrational energy (Hartree): 0.221361
Internal energy at 0 K (Hartree): -351.421731
Internal energy at 298.15 K (Hartree): -351.410913
Enthalpy at 298.15 K (Hartree): -351.409969
Free energy at 298.15 K (Hartree): -351.457958
Heat capacity at 298.15 K (cal/mol K): 38.577
Atomization energy at 0 K (kcal/mol): -2149.4567784201
Atomization energy at 298.15 K (kcal/mol): -2163.9980444771
Atomization enthalpy at 298.15 K (kcal/mol): -2177.632560029
Atomization free energy at 298.15 K (kcal/mol): -1991.9488818751