Molecule SMILES: Cn1cncc1C#N
Rotational constants A, B, C (GHz): 3.7575, 1.97813, 1.30657
Dipole moment mu (Debye): 3.9034
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 863.2888
Zero-point vibrational energy (Hartree): 0.09787
Internal energy at 0 K (Hartree): -357.697679
Internal energy at 298.15 K (Hartree): -357.690634
Enthalpy at 298.15 K (Hartree): -357.68969
Free energy at 298.15 K (Hartree): -357.729491
Heat capacity at 298.15 K (cal/mol K): 24.558
Atomization energy at 0 K (kcal/mol): -1387.341450339
Atomization energy at 298.15 K (kcal/mol): -1394.474972651
Atomization enthalpy at 298.15 K (kcal/mol): -1401.586532148
Atomization free energy at 298.15 K (kcal/mol): -1299.93509422