Molecule SMILES: NC(CCC#N)CC#N
Rotational constants A, B, C (GHz): 5.88143, 0.58484, 0.55378
Dipole moment mu (Debye): 1.4222
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1881.68
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -398.155423
Internal energy at 298.15 K (Hartree): -398.145351
Enthalpy at 298.15 K (Hartree): -398.144406
Free energy at 298.15 K (Hartree): -398.191482
Heat capacity at 298.15 K (cal/mol K): 35.043
Atomization energy at 0 K (kcal/mol): -1770.046639259
Atomization energy at 298.15 K (kcal/mol): -1779.724083057
Atomization enthalpy at 298.15 K (kcal/mol): -1789.799367561
Atomization free energy at 298.15 K (kcal/mol): -1649.436271914