Molecule SMILES: C1C(=CNC(=O)N1)C#N
Rotational constants A, B, C (GHz): 5.22189, 1.01406, 0.85618
Dipole moment mu (Debye): 1.8173
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1233.8482
Zero-point vibrational energy (Hartree): 0.103916
Internal energy at 0 K (Hartree): -432.940691
Internal energy at 298.15 K (Hartree): -432.932851
Enthalpy at 298.15 K (Hartree): -432.931907
Free energy at 298.15 K (Hartree): -432.973811
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1499.3097637361
Atomization energy at 298.15 K (kcal/mol): -1506.832969137
Atomization enthalpy at 298.15 K (kcal/mol): -1514.53689713
Atomization free energy at 298.15 K (kcal/mol): -1403.341047312