Molecule SMILES: c1c(c(co1)C#N)C=O
Rotational constants A, B, C (GHz): 2.2056, 1.60327, 0.9284
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1127.8922
Zero-point vibrational energy (Hartree): 0.078236
Internal energy at 0 K (Hartree): -435.53532
Internal energy at 298.15 K (Hartree): -435.527981
Enthalpy at 298.15 K (Hartree): -435.527036
Free energy at 298.15 K (Hartree): -435.567723
Heat capacity at 298.15 K (cal/mol K): 25.969
Atomization energy at 0 K (kcal/mol): -1406.1535426501
Atomization energy at 298.15 K (kcal/mol): -1412.2146520811
Atomization enthalpy at 298.15 K (kcal/mol): -1418.731960555
Atomization free energy at 298.15 K (kcal/mol): -1323.466054211