Molecule SMILES: Cc1ncc(o1)CC#N
Rotational constants A, B, C (GHz): 3.72289, 1.02081, 0.8723
Dipole moment mu (Debye): 3.1428
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1302.3691
Zero-point vibrational energy (Hartree): 0.11292
Internal energy at 0 K (Hartree): -416.864693
Internal energy at 298.15 K (Hartree): -416.856355
Enthalpy at 298.15 K (Hartree): -416.85541
Free energy at 298.15 K (Hartree): -416.898803
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1600.224506098
Atomization energy at 298.15 K (kcal/mol): -1608.3243922701
Atomization enthalpy at 298.15 K (kcal/mol): -1616.620688759
Atomization free energy at 298.15 K (kcal/mol): -1498.499649617