Molecule SMILES: COc1cc(n[nH]1)C#N
Rotational constants A, B, C (GHz): 6.96377, 0.88285, 0.78749
Dipole moment mu (Debye): 7.6926
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1357.3724
Zero-point vibrational energy (Hartree): 0.102249
Internal energy at 0 K (Hartree): -432.885839
Internal energy at 298.15 K (Hartree): -432.877805
Enthalpy at 298.15 K (Hartree): -432.876861
Free energy at 298.15 K (Hartree): -432.918923
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1464.889640068
Atomization energy at 298.15 K (kcal/mol): -1472.291108723
Atomization enthalpy at 298.15 K (kcal/mol): -1479.995036716
Atomization free energy at 298.15 K (kcal/mol): -1368.89833332