Molecule SMILES: c1cc(oc1)C#N
Rotational constants A, B, C (GHz): 9.26235, 2.03346, 1.6674
Dipole moment mu (Debye): 4.7027
Isotropic polarizability alpha (Bohr^3): 56.92
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 670.0093
Zero-point vibrational energy (Hartree): 0.068754
Internal energy at 0 K (Hartree): -322.216227
Internal energy at 298.15 K (Hartree): -322.210914
Enthalpy at 298.15 K (Hartree): -322.20997
Free energy at 298.15 K (Hartree): -322.245374
Heat capacity at 298.15 K (cal/mol K): 19.154
Atomization energy at 0 K (kcal/mol): -1150.291767972
Atomization energy at 298.15 K (kcal/mol): -1155.84647764
Atomization enthalpy at 298.15 K (kcal/mol): -1161.179676631
Atomization free energy at 298.15 K (kcal/mol): -1084.071370711