Molecule SMILES: COc1cc[nH]c1C#N
Rotational constants A, B, C (GHz): 2.30579, 1.55389, 0.93383
Dipole moment mu (Debye): 5.554
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1187.2725
Zero-point vibrational energy (Hartree): 0.114029
Internal energy at 0 K (Hartree): -416.848734
Internal energy at 298.15 K (Hartree): -416.840529
Enthalpy at 298.15 K (Hartree): -416.839585
Free energy at 298.15 K (Hartree): -416.8819
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1590.210089967
Atomization energy at 298.15 K (kcal/mol): -1598.393434836
Atomization enthalpy at 298.15 K (kcal/mol): -1606.690358834
Atomization free energy at 298.15 K (kcal/mol): -1487.89286499