Molecule SMILES: Cc1cccn1CC#N
Rotational constants A, B, C (GHz): 2.8491, 1.29519, 1.0261
Dipole moment mu (Debye): 3.1358
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1175.8305
Zero-point vibrational energy (Hartree): 0.136817
Internal energy at 0 K (Hartree): -380.917861
Internal energy at 298.15 K (Hartree): -380.909327
Enthalpy at 298.15 K (Hartree): -380.908383
Free energy at 298.15 K (Hartree): -380.951805
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1769.9211374591
Atomization energy at 298.15 K (kcal/mol): -1779.6757648641
Atomization enthalpy at 298.15 K (kcal/mol): -1789.158680872
Atomization free energy at 298.15 K (kcal/mol): -1654.977176384