Molecule SMILES: c1cnoc1CC#N
Rotational constants A, B, C (GHz): 6.68145, 1.30773, 1.10107
Dipole moment mu (Debye): 0.6782
Isotropic polarizability alpha (Bohr^3): 59.72
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 972.4159
Zero-point vibrational energy (Hartree): 0.08476
Internal energy at 0 K (Hartree): -377.528708
Internal energy at 298.15 K (Hartree): -377.522036
Enthalpy at 298.15 K (Hartree): -377.521092
Free energy at 298.15 K (Hartree): -377.560612
Heat capacity at 298.15 K (cal/mol K): 23.313
Atomization energy at 0 K (kcal/mol): -1293.581565595
Atomization energy at 298.15 K (kcal/mol): -1300.0605960201
Atomization enthalpy at 298.15 K (kcal/mol): -1306.579159512
Atomization free energy at 298.15 K (kcal/mol): -1212.970504437