Molecule SMILES: CC#CCCCO
Rotational constants A, B, C (GHz): 11.33201, 0.7931, 0.7551
Dipole moment mu (Debye): 1.2395
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1480.7669
Zero-point vibrational energy (Hartree): 0.145999
Internal energy at 0 K (Hartree): -309.693494
Internal energy at 298.15 K (Hartree): -309.684126
Enthalpy at 298.15 K (Hartree): -309.683182
Free energy at 298.15 K (Hartree): -309.729923
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1597.357417477
Atomization energy at 298.15 K (kcal/mol): -1606.588074867
Atomization enthalpy at 298.15 K (kcal/mol): -1616.072245893
Atomization free energy at 298.15 K (kcal/mol): -1489.216281471