Molecule SMILES: CN=C1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 4.619, 0.98674, 0.89973
Dipole moment mu (Debye): 4.4598
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1289.8022
Zero-point vibrational energy (Hartree): 0.12374
Internal energy at 0 K (Hartree): -396.894227
Internal energy at 298.15 K (Hartree): -396.885884
Enthalpy at 298.15 K (Hartree): -396.88494
Free energy at 298.15 K (Hartree): -396.927365
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1606.486418409
Atomization energy at 298.15 K (kcal/mol): -1615.47171978
Atomization enthalpy at 298.15 K (kcal/mol): -1624.361639783
Atomization free energy at 298.15 K (kcal/mol): -1497.414059047