Molecule SMILES: OC1C=CC(C#N)C1O
Rotational constants A, B, C (GHz): 2.1694, 1.68312, 1.37663
Dipole moment mu (Debye): 4.2919
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 996.0786
Zero-point vibrational energy (Hartree): 0.125081
Internal energy at 0 K (Hartree): -437.900961
Internal energy at 298.15 K (Hartree): -437.892826
Enthalpy at 298.15 K (Hartree): -437.891882
Free energy at 298.15 K (Hartree): -437.933751
Heat capacity at 298.15 K (cal/mol K): 30.776
Atomization energy at 0 K (kcal/mol): -1634.9113210911
Atomization energy at 298.15 K (kcal/mol): -1644.027144334
Atomization enthalpy at 298.15 K (kcal/mol): -1652.917064337
Atomization free energy at 298.15 K (kcal/mol): -1525.724755091