Molecule SMILES: N=C1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 5.52249, 1.48024, 1.34372
Dipole moment mu (Debye): 4.2727
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 885.4323
Zero-point vibrational energy (Hartree): 0.096226
Internal energy at 0 K (Hartree): -357.608897
Internal energy at 298.15 K (Hartree): -357.602236
Enthalpy at 298.15 K (Hartree): -357.601292
Free energy at 298.15 K (Hartree): -357.639778
Heat capacity at 298.15 K (cal/mol K): 24.934
Atomization energy at 0 K (kcal/mol): -1331.629946301
Atomization energy at 298.15 K (kcal/mol): -1339.004432069
Atomization enthalpy at 298.15 K (kcal/mol): -1346.115991566
Atomization free energy at 298.15 K (kcal/mol): -1243.639379303