Molecule SMILES: CC12NC1C1C(C#N)C21
Rotational constants A, B, C (GHz): 3.23391, 1.3563, 1.22825
Dipole moment mu (Debye): 5.9783
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1068.9971
Zero-point vibrational energy (Hartree): 0.135948
Internal energy at 0 K (Hartree): -380.797346
Internal energy at 298.15 K (Hartree): -380.789537
Enthalpy at 298.15 K (Hartree): -380.788592
Free energy at 298.15 K (Hartree): -380.829432
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1694.296890324
Atomization energy at 298.15 K (kcal/mol): -1704.5064617541
Atomization enthalpy at 298.15 K (kcal/mol): -1713.988750253
Atomization free energy at 298.15 K (kcal/mol): -1578.187017527