Molecule SMILES: CC(C)C(C)C(C)C#N
Rotational constants A, B, C (GHz): 2.07335, 1.09933, 0.99477
Dipole moment mu (Debye): 3.8128
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.3066
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.3447
Electronic spatial extent r2 (Bohr^2): 1421.4529
Zero-point vibrational energy (Hartree): 0.215378
Internal energy at 0 K (Hartree): -368.445844
Internal energy at 298.15 K (Hartree): -368.434535
Enthalpy at 298.15 K (Hartree): -368.433591
Free energy at 298.15 K (Hartree): -368.482665
Heat capacity at 298.15 K (cal/mol K): 41.149
Atomization energy at 0 K (kcal/mol): -2248.8115334081
Atomization energy at 298.15 K (kcal/mol): -2263.0453200551
Atomization enthalpy at 298.15 K (kcal/mol): -2276.679208098
Atomization free energy at 298.15 K (kcal/mol): -2089.1826564431