Molecule SMILES: CC1=NC2(CC2N1)C#N
Rotational constants A, B, C (GHz): 3.55396, 1.26009, 1.05521
Dipole moment mu (Debye): 6.2337
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1138.569
Zero-point vibrational energy (Hartree): 0.124925
Internal energy at 0 K (Hartree): -396.948103
Internal energy at 298.15 K (Hartree): -396.940044
Enthalpy at 298.15 K (Hartree): -396.939099
Free energy at 298.15 K (Hartree): -396.980587
Heat capacity at 298.15 K (cal/mol K): 30.493
Atomization energy at 0 K (kcal/mol): -1640.294093293
Atomization energy at 298.15 K (kcal/mol): -1649.4576072201
Atomization enthalpy at 298.15 K (kcal/mol): -1658.346899714
Atomization free energy at 298.15 K (kcal/mol): -1530.8113430451