Molecule SMILES: C(C#N)NC(C#N)C#N
Rotational constants A, B, C (GHz): 2.71038, 0.91123, 0.71277
Dipole moment mu (Debye): 2.6078
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.3076
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1453.9539
Zero-point vibrational energy (Hartree): 0.088823
Internal energy at 0 K (Hartree): -411.789746
Internal energy at 298.15 K (Hartree): -411.780734
Enthalpy at 298.15 K (Hartree): -411.77979
Free energy at 298.15 K (Hartree): -411.824743
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1392.66209915
Atomization energy at 298.15 K (kcal/mol): -1398.561311259
Atomization enthalpy at 298.15 K (kcal/mol): -1405.672243247
Atomization free energy at 298.15 K (kcal/mol): -1304.504614758