Molecule SMILES: NC1(C=CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.89505, 1.44961, 1.36406
Dipole moment mu (Debye): 1.6298
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 985.5463
Zero-point vibrational energy (Hartree): 0.113094
Internal energy at 0 K (Hartree): -416.785246
Internal energy at 298.15 K (Hartree): -416.777485
Enthalpy at 298.15 K (Hartree): -416.77654
Free energy at 298.15 K (Hartree): -416.817382
Heat capacity at 298.15 K (cal/mol K): 29.479
Atomization energy at 0 K (kcal/mol): -1550.370798575
Atomization energy at 298.15 K (kcal/mol): -1558.8327574401
Atomization enthalpy at 298.15 K (kcal/mol): -1567.129053929
Atomization free energy at 298.15 K (kcal/mol): -1447.407239328