Molecule SMILES: c1cc(ncc1C#N)O
Rotational constants A, B, C (GHz): 5.78625, 1.02109, 0.86792
Dipole moment mu (Debye): 3.8646
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1211.0242
Zero-point vibrational energy (Hartree): 0.09221
Internal energy at 0 K (Hartree): -415.69681
Internal energy at 298.15 K (Hartree): -415.689886
Enthalpy at 298.15 K (Hartree): -415.688942
Free energy at 298.15 K (Hartree): -415.728338
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1495.2190325651
Atomization energy at 298.15 K (kcal/mol): -1502.429110975
Atomization enthalpy at 298.15 K (kcal/mol): -1509.540042963
Atomization free energy at 298.15 K (kcal/mol): -1405.2449096181