Molecule SMILES: CN1C(=O)CN=C1C#N
Rotational constants A, B, C (GHz): 3.25313, 1.38547, 0.98361
Dipole moment mu (Debye): 1.5348
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1107.7759
Zero-point vibrational energy (Hartree): 0.101297
Internal energy at 0 K (Hartree): -432.923352
Internal energy at 298.15 K (Hartree): -432.915155
Enthalpy at 298.15 K (Hartree): -432.914211
Free energy at 298.15 K (Hartree): -432.956569
Heat capacity at 298.15 K (cal/mol K): 28.664
Atomization energy at 0 K (kcal/mol): -1488.429385185
Atomization energy at 298.15 K (kcal/mol): -1495.728569873
Atomization enthalpy at 298.15 K (kcal/mol): -1503.432497866
Atomization free energy at 298.15 K (kcal/mol): -1392.521537134