Molecule SMILES: c1c(c[nH]c1C#N)O
Rotational constants A, B, C (GHz): 6.92592, 1.28503, 1.08392
Dipole moment mu (Debye): 3.4338
Isotropic polarizability alpha (Bohr^3): 66.28
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 983.5126
Zero-point vibrational energy (Hartree): 0.085535
Internal energy at 0 K (Hartree): -377.568744
Internal energy at 298.15 K (Hartree): -377.561837
Enthalpy at 298.15 K (Hartree): -377.560893
Free energy at 298.15 K (Hartree): -377.599752
Heat capacity at 298.15 K (cal/mol K): 25.526
Atomization energy at 0 K (kcal/mol): -1318.704515919
Atomization energy at 298.15 K (kcal/mol): -1325.0360817291
Atomization enthalpy at 298.15 K (kcal/mol): -1331.554645221
Atomization free energy at 298.15 K (kcal/mol): -1237.531206697