Molecule SMILES: C1C=CCN=C(C1=O)N
Rotational constants A, B, C (GHz): 2.49733, 1.71047, 1.09689
Dipole moment mu (Debye): 1.1972
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.1658
Electronic spatial extent r2 (Bohr^2): 1081.6964
Zero-point vibrational energy (Hartree): 0.137287
Internal energy at 0 K (Hartree): -418.033527
Internal energy at 298.15 K (Hartree): -418.025458
Enthalpy at 298.15 K (Hartree): -418.024514
Free energy at 298.15 K (Hartree): -418.066062
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1705.82674069
Atomization energy at 298.15 K (kcal/mol): -1715.8725322711
Atomization enthalpy at 298.15 K (kcal/mol): -1725.355448279
Atomization free energy at 298.15 K (kcal/mol): -1589.742595762