Molecule SMILES: Cn1nc(c(n1)O)C#N
Rotational constants A, B, C (GHz): 3.04745, 1.34243, 0.93745
Dipole moment mu (Debye): 6.0245
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1157.0781
Zero-point vibrational energy (Hartree): 0.090482
Internal energy at 0 K (Hartree): -448.94529
Internal energy at 298.15 K (Hartree): -448.937321
Enthalpy at 298.15 K (Hartree): -448.936377
Free energy at 298.15 K (Hartree): -448.978408
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1353.591506283
Atomization energy at 298.15 K (kcal/mol): -1360.14458277
Atomization enthalpy at 298.15 K (kcal/mol): -1367.255514758
Atomization free energy at 298.15 K (kcal/mol): -1263.998908808