Molecule SMILES: C(#N)c1c([nH]c(n1)O)N
Rotational constants A, B, C (GHz): 3.09095, 1.30215, 0.91813
Dipole moment mu (Debye): 6.228
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1156.2404
Zero-point vibrational energy (Hartree): 0.091343
Internal energy at 0 K (Hartree): -448.983202
Internal energy at 298.15 K (Hartree): -448.975242
Enthalpy at 298.15 K (Hartree): -448.974297
Free energy at 298.15 K (Hartree): -449.015601
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1377.381627491
Atomization energy at 298.15 K (kcal/mol): -1383.940351559
Atomization enthalpy at 298.15 K (kcal/mol): -1391.050656038
Atomization free energy at 298.15 K (kcal/mol): -1287.337851045