Molecule SMILES: c1coc(c1N)C#N
Rotational constants A, B, C (GHz): 3.55584, 2.0127, 1.2867
Dipole moment mu (Debye): 5.3778
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 859.4229
Zero-point vibrational energy (Hartree): 0.085727
Internal energy at 0 K (Hartree): -377.561077
Internal energy at 298.15 K (Hartree): -377.554342
Enthalpy at 298.15 K (Hartree): -377.553398
Free energy at 298.15 K (Hartree): -377.591965
Heat capacity at 298.15 K (cal/mol K): 25.041
Atomization energy at 0 K (kcal/mol): -1313.893404416
Atomization energy at 298.15 K (kcal/mol): -1320.332901774
Atomization enthalpy at 298.15 K (kcal/mol): -1326.851465266
Atomization free energy at 298.15 K (kcal/mol): -1232.644794114