Molecule SMILES: CCCCC(CO)C=O
Rotational constants A, B, C (GHz): 3.0291, 0.67218, 0.57807
Dipole moment mu (Debye): 3.8619
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1976.784
Zero-point vibrational energy (Hartree): 0.202456
Internal energy at 0 K (Hartree): -425.438533
Internal energy at 298.15 K (Hartree): -425.427038
Enthalpy at 298.15 K (Hartree): -425.426094
Free energy at 298.15 K (Hartree): -425.476589
Heat capacity at 298.15 K (cal/mol K): 39.691
Atomization energy at 0 K (kcal/mol): -2119.8189008411
Atomization energy at 298.15 K (kcal/mol): -2133.0467905611
Atomization enthalpy at 298.15 K (kcal/mol): -2146.087682599
Atomization free energy at 298.15 K (kcal/mol): -1967.4465379521