Molecule SMILES: c1cnc(nc1C#N)O
Rotational constants A, B, C (GHz): 3.62551, 1.2842, 0.9483
Dipole moment mu (Debye): 2.0504
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1110.947
Zero-point vibrational energy (Hartree): 0.080282
Internal energy at 0 K (Hartree): -431.742584
Internal energy at 298.15 K (Hartree): -431.7358
Enthalpy at 298.15 K (Hartree): -431.734856
Free energy at 298.15 K (Hartree): -431.774084
Heat capacity at 298.15 K (cal/mol K): 25.165
Atomization energy at 0 K (kcal/mol): -1375.3384581871
Atomization energy at 298.15 K (kcal/mol): -1381.747207604
Atomization enthalpy at 298.15 K (kcal/mol): -1388.265143587
Atomization free energy at 298.15 K (kcal/mol): -1291.7241389551