Molecule SMILES: C(#N)c1c(nc([nH]1)O)N
Rotational constants A, B, C (GHz): 3.0565, 1.30653, 0.91593
Dipole moment mu (Debye): 4.2611
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1157.1789
Zero-point vibrational energy (Hartree): 0.091436
Internal energy at 0 K (Hartree): -448.990828
Internal energy at 298.15 K (Hartree): -448.982847
Enthalpy at 298.15 K (Hartree): -448.981903
Free energy at 298.15 K (Hartree): -449.023225
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1382.167011125
Atomization energy at 298.15 K (kcal/mol): -1388.712557504
Atomization enthalpy at 298.15 K (kcal/mol): -1395.823489492
Atomization free energy at 298.15 K (kcal/mol): -1292.121979661