Molecule SMILES: c1nc(nc(=O)o1)C#N
Rotational constants A, B, C (GHz): 3.86644, 1.30177, 0.97388
Dipole moment mu (Debye): 4.0367
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.3208
LUMO energy (Hartree): -0.1344
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1059.1245
Zero-point vibrational energy (Hartree): 0.054808
Internal energy at 0 K (Hartree): -467.655025
Internal energy at 298.15 K (Hartree): -467.64818
Enthalpy at 298.15 K (Hartree): -467.647236
Free energy at 298.15 K (Hartree): -467.687013
Heat capacity at 298.15 K (cal/mol K): 23.9
Atomization energy at 0 K (kcal/mol): -1184.0611648071
Atomization energy at 298.15 K (kcal/mol): -1188.653903178
Atomization enthalpy at 298.15 K (kcal/mol): -1193.985847151
Atomization free energy at 298.15 K (kcal/mol): -1113.868008067