Molecule SMILES: OCC1=CC(OC1)C#N
Rotational constants A, B, C (GHz): 3.19381, 1.02076, 0.84807
Dipole moment mu (Debye): 5.7831
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1329.2942
Zero-point vibrational energy (Hartree): 0.123594
Internal energy at 0 K (Hartree): -437.885821
Internal energy at 298.15 K (Hartree): -437.876997
Enthalpy at 298.15 K (Hartree): -437.876052
Free energy at 298.15 K (Hartree): -437.920237
Heat capacity at 298.15 K (cal/mol K): 30.9
Atomization energy at 0 K (kcal/mol): -1625.4108348311
Atomization energy at 298.15 K (kcal/mol): -1634.0943043731
Atomization enthalpy at 298.15 K (kcal/mol): -1642.983596867
Atomization free energy at 298.15 K (kcal/mol): -1517.244598465