Molecule SMILES: CNc1cc([nH]n1)C#N
Rotational constants A, B, C (GHz): 4.65174, 0.94833, 0.79482
Dipole moment mu (Debye): 3.6577
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1364.0447
Zero-point vibrational energy (Hartree): 0.114744
Internal energy at 0 K (Hartree): -413.018497
Internal energy at 298.15 K (Hartree): -413.010144
Enthalpy at 298.15 K (Hartree): -413.0092
Free energy at 298.15 K (Hartree): -413.051821
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1535.862790495
Atomization energy at 298.15 K (kcal/mol): -1543.952636523
Atomization enthalpy at 298.15 K (kcal/mol): -1552.249560521
Atomization free energy at 298.15 K (kcal/mol): -1433.284521774