Molecule SMILES: COc1nc(on1)C#N
Rotational constants A, B, C (GHz): 7.28028, 0.92652, 0.82623
Dipole moment mu (Debye): 4.0378
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1281.2458
Zero-point vibrational energy (Hartree): 0.077722
Internal energy at 0 K (Hartree): -468.797984
Internal energy at 298.15 K (Hartree): -468.790366
Enthalpy at 298.15 K (Hartree): -468.789421
Free energy at 298.15 K (Hartree): -468.830616
Heat capacity at 298.15 K (cal/mol K): 26.275
Atomization energy at 0 K (kcal/mol): -1273.426604024
Atomization energy at 298.15 K (kcal/mol): -1279.311383426
Atomization enthalpy at 298.15 K (kcal/mol): -1285.8286919
Atomization free energy at 298.15 K (kcal/mol): -1190.266601308