Molecule SMILES: CC1=CC2OC1C2C#N
Rotational constants A, B, C (GHz): 4.17496, 1.14514, 1.06585
Dipole moment mu (Debye): 5.132
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1148.4242
Zero-point vibrational energy (Hartree): 0.124314
Internal energy at 0 K (Hartree): -400.716499
Internal energy at 298.15 K (Hartree): -400.70882
Enthalpy at 298.15 K (Hartree): -400.707876
Free energy at 298.15 K (Hartree): -400.748699
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1655.8356086961
Atomization energy at 298.15 K (kcal/mol): -1665.238203552
Atomization enthalpy at 298.15 K (kcal/mol): -1674.128123555
Atomization free energy at 298.15 K (kcal/mol): -1546.534836058