Molecule SMILES: CC(C#N)C(N)CC#N
Rotational constants A, B, C (GHz): 3.41032, 0.84086, 0.78153
Dipole moment mu (Debye): 4.3823
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1468.6467
Zero-point vibrational energy (Hartree): 0.147186
Internal energy at 0 K (Hartree): -398.154776
Internal energy at 298.15 K (Hartree): -398.144738
Enthalpy at 298.15 K (Hartree): -398.143794
Free energy at 298.15 K (Hartree): -398.190146
Heat capacity at 298.15 K (cal/mol K): 35.532
Atomization energy at 0 K (kcal/mol): -1769.640640936
Atomization energy at 298.15 K (kcal/mol): -1779.3394200401
Atomization enthalpy at 298.15 K (kcal/mol): -1789.415332053
Atomization free energy at 298.15 K (kcal/mol): -1648.5979198901