Molecule SMILES: COc1c[nH]cc1C#N
Rotational constants A, B, C (GHz): 2.21887, 1.59433, 0.93325
Dipole moment mu (Debye): 7.1344
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1186.0142
Zero-point vibrational energy (Hartree): 0.114052
Internal energy at 0 K (Hartree): -416.848526
Internal energy at 298.15 K (Hartree): -416.840357
Enthalpy at 298.15 K (Hartree): -416.839412
Free energy at 298.15 K (Hartree): -416.881528
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1590.079568095
Atomization energy at 298.15 K (kcal/mol): -1598.285503288
Atomization enthalpy at 298.15 K (kcal/mol): -1606.581799777
Atomization free energy at 298.15 K (kcal/mol): -1487.6594316421