Molecule SMILES: Cc1cocc1CC#N
Rotational constants A, B, C (GHz): 2.93864, 1.22745, 0.96415
Dipole moment mu (Debye): 3.3579
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1199.4955
Zero-point vibrational energy (Hartree): 0.124688
Internal energy at 0 K (Hartree): -400.796919
Internal energy at 298.15 K (Hartree): -400.788526
Enthalpy at 298.15 K (Hartree): -400.787582
Free energy at 298.15 K (Hartree): -400.830618
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1706.2998824761
Atomization energy at 298.15 K (kcal/mol): -1715.254435906
Atomization enthalpy at 298.15 K (kcal/mol): -1724.144355909
Atomization free energy at 298.15 K (kcal/mol): -1597.939745829