Molecule SMILES: C(#N)c1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.44493, 1.29531, 0.94225
Dipole moment mu (Debye): 3.1917
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 1126.5021
Zero-point vibrational energy (Hartree): 0.090611
Internal energy at 0 K (Hartree): -448.95669
Internal energy at 298.15 K (Hartree): -448.948251
Enthalpy at 298.15 K (Hartree): -448.947306
Free energy at 298.15 K (Hartree): -448.989649
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1360.745108883
Atomization energy at 298.15 K (kcal/mol): -1367.00325614
Atomization enthalpy at 298.15 K (kcal/mol): -1374.113560619
Atomization free energy at 298.15 K (kcal/mol): -1271.052737477