Molecule SMILES: OC1C=CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.20574, 1.76698, 1.15193
Dipole moment mu (Debye): 3.1681
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1047.4478
Zero-point vibrational energy (Hartree): 0.124569
Internal energy at 0 K (Hartree): -437.900001
Internal energy at 298.15 K (Hartree): -437.891709
Enthalpy at 298.15 K (Hartree): -437.890765
Free energy at 298.15 K (Hartree): -437.932938
Heat capacity at 298.15 K (cal/mol K): 31.239
Atomization energy at 0 K (kcal/mol): -1634.308912451
Atomization energy at 298.15 K (kcal/mol): -1643.326216781
Atomization enthalpy at 298.15 K (kcal/mol): -1652.216136784
Atomization free energy at 298.15 K (kcal/mol): -1525.214590274