Molecule SMILES: CCCC(N)C#N
Rotational constants A, B, C (GHz): 5.47018, 1.27844, 1.09729
Dipole moment mu (Debye): 2.9389
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1073.8323
Zero-point vibrational energy (Hartree): 0.148373
Internal energy at 0 K (Hartree): -305.915175
Internal energy at 298.15 K (Hartree): -305.906665
Enthalpy at 298.15 K (Hartree): -305.905721
Free energy at 298.15 K (Hartree): -305.948239
Heat capacity at 298.15 K (cal/mol K): 29.747
Atomization energy at 0 K (kcal/mol): -1575.589130267
Atomization energy at 298.15 K (kcal/mol): -1585.35756287
Atomization enthalpy at 298.15 K (kcal/mol): -1594.841733896
Atomization free energy at 298.15 K (kcal/mol): -1464.9762363101