Molecule SMILES: CC1=CC2(NC2C1)C#N
Rotational constants A, B, C (GHz): 3.58946, 1.17976, 1.00012
Dipole moment mu (Debye): 3.9724
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1201.7758
Zero-point vibrational energy (Hartree): 0.136803
Internal energy at 0 K (Hartree): -380.87631
Internal energy at 298.15 K (Hartree): -380.868286
Enthalpy at 298.15 K (Hartree): -380.867342
Free energy at 298.15 K (Hartree): -380.90876
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1743.847511
Atomization energy at 298.15 K (kcal/mol): -1753.9221679951
Atomization enthalpy at 298.15 K (kcal/mol): -1763.405084003
Atomization free energy at 298.15 K (kcal/mol): -1627.966051479