Molecule SMILES: CCCCC1CN1C=O
Rotational constants A, B, C (GHz): 3.04418, 0.71976, 0.63061
Dipole moment mu (Debye): 3.7034
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1842.1149
Zero-point vibrational energy (Hartree): 0.19281
Internal energy at 0 K (Hartree): -404.351931
Internal energy at 298.15 K (Hartree): -404.34168
Enthalpy at 298.15 K (Hartree): -404.340736
Free energy at 298.15 K (Hartree): -404.388317
Heat capacity at 298.15 K (cal/mol K): 36.343
Atomization energy at 0 K (kcal/mol): -2053.547047842
Atomization energy at 298.15 K (kcal/mol): -2066.6670060141
Atomization enthalpy at 298.15 K (kcal/mol): -2079.114902047
Atomization free energy at 298.15 K (kcal/mol): -1906.7601425621