Molecule SMILES: COc1ccc([nH]1)C#N
Rotational constants A, B, C (GHz): 3.81645, 1.04989, 0.82776
Dipole moment mu (Debye): 5.1434
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1307.8169
Zero-point vibrational energy (Hartree): 0.113702
Internal energy at 0 K (Hartree): -416.849071
Internal energy at 298.15 K (Hartree): -416.840776
Enthalpy at 298.15 K (Hartree): -416.839832
Free energy at 298.15 K (Hartree): -416.882505
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1590.4215605001
Atomization energy at 298.15 K (kcal/mol): -1598.5484295591
Atomization enthalpy at 298.15 K (kcal/mol): -1606.845353557
Atomization free energy at 298.15 K (kcal/mol): -1488.272507935