Molecule SMILES: COc1cc(no1)C#N
Rotational constants A, B, C (GHz): 7.26829, 0.89477, 0.80075
Dipole moment mu (Debye): 5.9124
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1326.1717
Zero-point vibrational energy (Hartree): 0.089093
Internal energy at 0 K (Hartree): -452.739295
Internal energy at 298.15 K (Hartree): -452.73138
Enthalpy at 298.15 K (Hartree): -452.730436
Free energy at 298.15 K (Hartree): -452.772348
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1385.2028996671
Atomization energy at 298.15 K (kcal/mol): -1391.790489149
Atomization enthalpy at 298.15 K (kcal/mol): -1398.901421137
Atomization free energy at 298.15 K (kcal/mol): -1295.929704273