Molecule SMILES: CCn1ccnc1C#N
Rotational constants A, B, C (GHz): 1.96947, 1.87993, 1.03642
Dipole moment mu (Debye): 5.7833
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1129.371
Zero-point vibrational energy (Hartree): 0.126197
Internal energy at 0 K (Hartree): -396.985752
Internal energy at 298.15 K (Hartree): -396.977557
Enthalpy at 298.15 K (Hartree): -396.976612
Free energy at 298.15 K (Hartree): -397.019344
Heat capacity at 298.15 K (cal/mol K): 29.488
Atomization energy at 0 K (kcal/mol): -1663.919179634
Atomization energy at 298.15 K (kcal/mol): -1672.997352337
Atomization enthalpy at 298.15 K (kcal/mol): -1681.886644831
Atomization free energy at 298.15 K (kcal/mol): -1555.131709358