Molecule SMILES: CCC(C)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.41799, 1.08459, 0.95688
Dipole moment mu (Debye): 3.4368
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1377.811
Zero-point vibrational energy (Hartree): 0.191086
Internal energy at 0 K (Hartree): -404.372373
Internal energy at 298.15 K (Hartree): -404.361277
Enthalpy at 298.15 K (Hartree): -404.360333
Free energy at 298.15 K (Hartree): -404.408183
Heat capacity at 298.15 K (cal/mol K): 40.585
Atomization energy at 0 K (kcal/mol): -2066.37458682
Atomization energy at 298.15 K (kcal/mol): -2078.9642998871
Atomization enthalpy at 298.15 K (kcal/mol): -2091.41219592
Atomization free energy at 298.15 K (kcal/mol): -1919.2262363561