Molecule SMILES: c1cc(oc1C#N)C#N
Rotational constants A, B, C (GHz): 5.09476, 0.99842, 0.83482
Dipole moment mu (Debye): 4.0603
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1230.1235
Zero-point vibrational energy (Hartree): 0.06729
Internal energy at 0 K (Hartree): -414.457973
Internal energy at 298.15 K (Hartree): -414.450939
Enthalpy at 298.15 K (Hartree): -414.449995
Free energy at 298.15 K (Hartree): -414.489919
Heat capacity at 298.15 K (cal/mol K): 25.138
Atomization energy at 0 K (kcal/mol): -1345.689285446
Atomization energy at 298.15 K (kcal/mol): -1351.0532323781
Atomization enthalpy at 298.15 K (kcal/mol): -1356.978172356
Atomization free energy at 298.15 K (kcal/mol): -1269.348423033