Molecule SMILES: CN1C(=N)ON=C1C#N
Rotational constants A, B, C (GHz): 3.45287, 1.38619, 0.99529
Dipole moment mu (Debye): 2.3069
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1085.6241
Zero-point vibrational energy (Hartree): 0.08932
Internal energy at 0 K (Hartree): -448.921222
Internal energy at 298.15 K (Hartree): -448.913061
Enthalpy at 298.15 K (Hartree): -448.912117
Free energy at 298.15 K (Hartree): -448.955033
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1338.488619671
Atomization energy at 298.15 K (kcal/mol): -1344.92121443
Atomization enthalpy at 298.15 K (kcal/mol): -1352.032146418
Atomization free energy at 298.15 K (kcal/mol): -1249.330885933