Molecule SMILES: CCN(CC#N)CC#N
Rotational constants A, B, C (GHz): 2.91889, 0.92107, 0.80423
Dipole moment mu (Debye): 3.9977
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1430.1196
Zero-point vibrational energy (Hartree): 0.146253
Internal energy at 0 K (Hartree): -398.133306
Internal energy at 298.15 K (Hartree): -398.123319
Enthalpy at 298.15 K (Hartree): -398.122375
Free energy at 298.15 K (Hartree): -398.169441
Heat capacity at 298.15 K (cal/mol K): 34.498
Atomization energy at 0 K (kcal/mol): -1756.168022706
Atomization energy at 298.15 K (kcal/mol): -1765.898804769
Atomization enthalpy at 298.15 K (kcal/mol): -1775.974716782
Atomization free energy at 298.15 K (kcal/mol): -1635.605346045