Molecule SMILES: Cc1cn(cc1C#N)C
Rotational constants A, B, C (GHz): 2.94109, 1.24461, 0.88425
Dipole moment mu (Debye): 6.514
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1285.0735
Zero-point vibrational energy (Hartree): 0.136561
Internal energy at 0 K (Hartree): -380.936533
Internal energy at 298.15 K (Hartree): -380.927423
Enthalpy at 298.15 K (Hartree): -380.926479
Free energy at 298.15 K (Hartree): -380.971229
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1781.637985507
Atomization energy at 298.15 K (kcal/mol): -1791.031167728
Atomization enthalpy at 298.15 K (kcal/mol): -1800.514083736
Atomization free energy at 298.15 K (kcal/mol): -1667.1659112