Molecule SMILES: CCCCC(C)(O)C#N
Rotational constants A, B, C (GHz): 3.29536, 0.71349, 0.6737
Dipole moment mu (Debye): 3.507
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2962
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1781.0746
Zero-point vibrational energy (Hartree): 0.191236
Internal energy at 0 K (Hartree): -404.37378
Internal energy at 298.15 K (Hartree): -404.362624
Enthalpy at 298.15 K (Hartree): -404.36168
Free energy at 298.15 K (Hartree): -404.410451
Heat capacity at 298.15 K (cal/mol K): 39.975
Atomization energy at 0 K (kcal/mol): -2067.2574919831
Atomization energy at 298.15 K (kcal/mol): -2079.8095545101
Atomization enthalpy at 298.15 K (kcal/mol): -2092.257450543
Atomization free energy at 298.15 K (kcal/mol): -1920.6494267681