Molecule SMILES: CN1C(C#N)C1C1CN1
Rotational constants A, B, C (GHz): 2.47266, 1.25342, 1.02441
Dipole moment mu (Debye): 3.9541
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1219.779
Zero-point vibrational energy (Hartree): 0.147604
Internal energy at 0 K (Hartree): -398.074132
Internal energy at 298.15 K (Hartree): -398.065167
Enthalpy at 298.15 K (Hartree): -398.064223
Free energy at 298.15 K (Hartree): -398.108348
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1719.03580514
Atomization energy at 298.15 K (kcal/mol): -1729.407901401
Atomization enthalpy at 298.15 K (kcal/mol): -1739.483813414
Atomization free energy at 298.15 K (kcal/mol): -1597.268938708