Molecule SMILES: c1c(c(co1)C#N)CO
Rotational constants A, B, C (GHz): 2.22217, 1.49, 0.89692
Dipole moment mu (Debye): 3.0102
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1193.0585
Zero-point vibrational energy (Hartree): 0.101469
Internal energy at 0 K (Hartree): -436.719776
Internal energy at 298.15 K (Hartree): -436.711618
Enthalpy at 298.15 K (Hartree): -436.710674
Free energy at 298.15 K (Hartree): -436.75336
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1521.5587228401
Atomization energy at 298.15 K (kcal/mol): -1528.883007888
Atomization enthalpy at 298.15 K (kcal/mol): -1536.586935881
Atomization free energy at 298.15 K (kcal/mol): -1426.241360758