Molecule SMILES: Cc1conc1CC#N
Rotational constants A, B, C (GHz): 2.98121, 1.26627, 0.97709
Dipole moment mu (Debye): 3.4277
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1166.2637
Zero-point vibrational energy (Hartree): 0.112711
Internal energy at 0 K (Hartree): -416.823475
Internal energy at 298.15 K (Hartree): -416.815222
Enthalpy at 298.15 K (Hartree): -416.814278
Free energy at 298.15 K (Hartree): -416.857129
Heat capacity at 298.15 K (cal/mol K): 29.24
Atomization energy at 0 K (kcal/mol): -1574.359840136
Atomization energy at 298.15 K (kcal/mol): -1582.513064573
Atomization enthalpy at 298.15 K (kcal/mol): -1590.809988571
Atomization free energy at 298.15 K (kcal/mol): -1472.348839551