Molecule SMILES: c1c(nc([nH]1)C#N)O
Rotational constants A, B, C (GHz): 6.70788, 1.37108, 1.13839
Dipole moment mu (Debye): 4.061
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 933.0819
Zero-point vibrational energy (Hartree): 0.074389
Internal energy at 0 K (Hartree): -393.631867
Internal energy at 298.15 K (Hartree): -393.625424
Enthalpy at 298.15 K (Hartree): -393.62448
Free energy at 298.15 K (Hartree): -393.662465
Heat capacity at 298.15 K (cal/mol K): 23.813
Atomization energy at 0 K (kcal/mol): -1209.710595182
Atomization energy at 298.15 K (kcal/mol): -1215.4441449151
Atomization enthalpy at 298.15 K (kcal/mol): -1221.369712402
Atomization free energy at 298.15 K (kcal/mol): -1134.657381237