Molecule SMILES: C(#N)c1c(nc([nH]1)O)O
Rotational constants A, B, C (GHz): 3.01606, 1.31938, 0.91786
Dipole moment mu (Debye): 5.6616
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1138.5779
Zero-point vibrational energy (Hartree): 0.079253
Internal energy at 0 K (Hartree): -468.866724
Internal energy at 298.15 K (Hartree): -468.859103
Enthalpy at 298.15 K (Hartree): -468.858159
Free energy at 298.15 K (Hartree): -468.89887
Heat capacity at 298.15 K (cal/mol K): 28.202
Atomization energy at 0 K (kcal/mol): -1316.561572684
Atomization energy at 298.15 K (kcal/mol): -1322.444469559
Atomization enthalpy at 298.15 K (kcal/mol): -1328.962405542
Atomization free energy at 298.15 K (kcal/mol): -1233.096600594