Molecule SMILES: CCCCC(N)C#N
Rotational constants A, B, C (GHz): 5.1255, 0.77906, 0.70335
Dipole moment mu (Debye): 4.8648
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1608.9218
Zero-point vibrational energy (Hartree): 0.176515
Internal energy at 0 K (Hartree): -345.200422
Internal energy at 298.15 K (Hartree): -345.190539
Enthalpy at 298.15 K (Hartree): -345.189595
Free energy at 298.15 K (Hartree): -345.235729
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1850.3935191281
Atomization energy at 298.15 K (kcal/mol): -1861.9666676151
Atomization enthalpy at 298.15 K (kcal/mol): -1873.229199147
Atomization free energy at 298.15 K (kcal/mol): -1718.6900476811