Molecule SMILES: O=C1C2C3C(C#N)N2C13
Rotational constants A, B, C (GHz): 5.96559, 1.09505, 1.03494
Dipole moment mu (Debye): 3.2441
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1081.193
Zero-point vibrational energy (Hartree): 0.089416
Internal energy at 0 K (Hartree): -415.521876
Internal energy at 298.15 K (Hartree): -415.515153
Enthalpy at 298.15 K (Hartree): -415.514209
Free energy at 298.15 K (Hartree): -415.553282
Heat capacity at 298.15 K (cal/mol K): 25.308
Atomization energy at 0 K (kcal/mol): -1385.4463731591
Atomization energy at 298.15 K (kcal/mol): -1392.7825808781
Atomization enthalpy at 298.15 K (kcal/mol): -1399.893512866
Atomization free energy at 298.15 K (kcal/mol): -1295.3956941141