Molecule SMILES: C1C(=O)CN=C(N1)C#N
Rotational constants A, B, C (GHz): 4.90869, 1.03531, 0.87355
Dipole moment mu (Debye): 3.1958
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1220.6689
Zero-point vibrational energy (Hartree): 0.101627
Internal energy at 0 K (Hartree): -432.898369
Internal energy at 298.15 K (Hartree): -432.890332
Enthalpy at 298.15 K (Hartree): -432.889388
Free energy at 298.15 K (Hartree): -432.932068
Heat capacity at 298.15 K (cal/mol K): 28.509
Atomization energy at 0 K (kcal/mol): -1472.752327838
Atomization energy at 298.15 K (kcal/mol): -1480.151913966
Atomization enthalpy at 298.15 K (kcal/mol): -1487.855841959
Atomization free energy at 298.15 K (kcal/mol): -1377.146939125