Molecule SMILES: CCC#CCCCC=O
Rotational constants A, B, C (GHz): 6.3202, 0.40501, 0.39764
Dipole moment mu (Debye): 2.8463
Isotropic polarizability alpha (Bohr^3): 90.87
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 2729.3528
Zero-point vibrational energy (Hartree): 0.179312
Internal energy at 0 K (Hartree): -387.08413
Internal energy at 298.15 K (Hartree): -387.072883
Enthalpy at 298.15 K (Hartree): -387.071939
Free energy at 298.15 K (Hartree): -387.123827
Heat capacity at 298.15 K (cal/mol K): 37.657
Atomization energy at 0 K (kcal/mol): -2034.4463013911
Atomization energy at 298.15 K (kcal/mol): -2046.0533353641
Atomization enthalpy at 298.15 K (kcal/mol): -2057.908235392
Atomization free energy at 298.15 K (kcal/mol): -1896.7306662151