Molecule SMILES: C1C=C(NC(=O)N1)C#N
Rotational constants A, B, C (GHz): 3.23738, 1.25346, 0.91171
Dipole moment mu (Debye): 4.1644
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1176.3052
Zero-point vibrational energy (Hartree): 0.103194
Internal energy at 0 K (Hartree): -432.933186
Internal energy at 298.15 K (Hartree): -432.925257
Enthalpy at 298.15 K (Hartree): -432.924313
Free energy at 298.15 K (Hartree): -432.966331
Heat capacity at 298.15 K (cal/mol K): 28.615
Atomization energy at 0 K (kcal/mol): -1494.600308691
Atomization energy at 298.15 K (kcal/mol): -1502.067665791
Atomization enthalpy at 298.15 K (kcal/mol): -1509.771593784
Atomization free energy at 298.15 K (kcal/mol): -1398.647279992