Molecule SMILES: Cc1cc([nH]c1O)C#N
Rotational constants A, B, C (GHz): 3.69167, 1.08789, 0.8447
Dipole moment mu (Debye): 5.7947
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1285.9662
Zero-point vibrational energy (Hartree): 0.112984
Internal energy at 0 K (Hartree): -416.867826
Internal energy at 298.15 K (Hartree): -416.85907
Enthalpy at 298.15 K (Hartree): -416.858126
Free energy at 298.15 K (Hartree): -416.901603
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1602.190491795
Atomization energy at 298.15 K (kcal/mol): -1610.028079205
Atomization enthalpy at 298.15 K (kcal/mol): -1618.3250032031
Atomization free energy at 298.15 K (kcal/mol): -1500.2566748171