Molecule SMILES: c1c(c[nH]c1C#N)CO
Rotational constants A, B, C (GHz): 6.29274, 0.82546, 0.74334
Dipole moment mu (Debye): 3.2829
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1430.7818
Zero-point vibrational energy (Hartree): 0.114438
Internal energy at 0 K (Hartree): -416.855934
Internal energy at 298.15 K (Hartree): -416.847711
Enthalpy at 298.15 K (Hartree): -416.846767
Free energy at 298.15 K (Hartree): -416.889398
Heat capacity at 298.15 K (cal/mol K): 29.857
Atomization energy at 0 K (kcal/mol): -1594.728154767
Atomization energy at 298.15 K (kcal/mol): -1602.900204474
Atomization enthalpy at 298.15 K (kcal/mol): -1611.197128472
Atomization free energy at 298.15 K (kcal/mol): -1492.5979274721