Molecule SMILES: CCCCC(CO)C#N
Rotational constants A, B, C (GHz): 3.25054, 0.65918, 0.57259
Dipole moment mu (Debye): 3.3015
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1976.3239
Zero-point vibrational energy (Hartree): 0.192699
Internal energy at 0 K (Hartree): -404.372
Internal energy at 298.15 K (Hartree): -404.36098
Enthalpy at 298.15 K (Hartree): -404.360035
Free energy at 298.15 K (Hartree): -404.409202
Heat capacity at 298.15 K (cal/mol K): 38.541
Atomization energy at 0 K (kcal/mol): -2066.1405259631
Atomization energy at 298.15 K (kcal/mol): -2078.7779297141
Atomization enthalpy at 298.15 K (kcal/mol): -2091.225198238
Atomization free energy at 298.15 K (kcal/mol): -1919.8656680271