Molecule SMILES: C(CC#N)CC#N
Rotational constants A, B, C (GHz): 12.29481, 0.94972, 0.89624
Dipole moment mu (Debye): 3.8228
Isotropic polarizability alpha (Bohr^3): 58.96
HOMO energy (Hartree): -0.331
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1162.5027
Zero-point vibrational energy (Hartree): 0.101944
Internal energy at 0 K (Hartree): -303.533472
Internal energy at 298.15 K (Hartree): -303.526024
Enthalpy at 298.15 K (Hartree): -303.52508
Free energy at 298.15 K (Hartree): -303.565675
Heat capacity at 298.15 K (cal/mol K): 24.897
Atomization energy at 0 K (kcal/mol): -1336.752302268
Atomization energy at 298.15 K (kcal/mol): -1343.632938453
Atomization enthalpy at 298.15 K (kcal/mol): -1350.745125459
Atomization free energy at 298.15 K (kcal/mol): -1252.341046606