Molecule SMILES: COc1ccc(o1)C#N
Rotational constants A, B, C (GHz): 3.65193, 1.1235, 0.86389
Dipole moment mu (Debye): 4.636
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1251.0235
Zero-point vibrational energy (Hartree): 0.101184
Internal energy at 0 K (Hartree): -436.719525
Internal energy at 298.15 K (Hartree): -436.711485
Enthalpy at 298.15 K (Hartree): -436.710541
Free energy at 298.15 K (Hartree): -436.752828
Heat capacity at 298.15 K (cal/mol K): 28.464
Atomization energy at 0 K (kcal/mol): -1521.401218081
Atomization energy at 298.15 K (kcal/mol): -1528.799549191
Atomization enthalpy at 298.15 K (kcal/mol): -1536.503477184
Atomization free energy at 298.15 K (kcal/mol): -1425.9075259701