Molecule SMILES: CCCC(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.22104, 0.76621, 0.64993
Dipole moment mu (Debye): 4.0793
Isotropic polarizability alpha (Bohr^3): 90.45
HOMO energy (Hartree): -0.3081
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3469
Electronic spatial extent r2 (Bohr^2): 1789.1411
Zero-point vibrational energy (Hartree): 0.215561
Internal energy at 0 K (Hartree): -368.447212
Internal energy at 298.15 K (Hartree): -368.435872
Enthalpy at 298.15 K (Hartree): -368.434928
Free energy at 298.15 K (Hartree): -368.484269
Heat capacity at 298.15 K (cal/mol K): 40.641
Atomization energy at 0 K (kcal/mol): -2249.66996572
Atomization energy at 298.15 K (kcal/mol): -2263.8842995881
Atomization enthalpy at 298.15 K (kcal/mol): -2277.518187631
Atomization free energy at 298.15 K (kcal/mol): -2090.1891808791