Molecule SMILES: COc1cc(c[nH]1)C#N
Rotational constants A, B, C (GHz): 4.40038, 0.96385, 0.79467
Dipole moment mu (Debye): 6.2087
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1354.4718
Zero-point vibrational energy (Hartree): 0.113911
Internal energy at 0 K (Hartree): -416.853394
Internal energy at 298.15 K (Hartree): -416.845159
Enthalpy at 298.15 K (Hartree): -416.844215
Free energy at 298.15 K (Hartree): -416.886541
Heat capacity at 298.15 K (cal/mol K): 29.941
Atomization energy at 0 K (kcal/mol): -1593.134281907
Atomization energy at 298.15 K (kcal/mol): -1601.2988015061
Atomization enthalpy at 298.15 K (kcal/mol): -1609.595725504
Atomization free energy at 298.15 K (kcal/mol): -1490.8051342591