Molecule SMILES: c1c([nH]cnc1=O)CN
Rotational constants A, B, C (GHz): 3.87004, 1.11703, 0.88782
Dipole moment mu (Debye): 8.629
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1253.3173
Zero-point vibrational energy (Hartree): 0.127542
Internal energy at 0 K (Hartree): -434.120596
Internal energy at 298.15 K (Hartree): -434.112719
Enthalpy at 298.15 K (Hartree): -434.111775
Free energy at 298.15 K (Hartree): -434.153415
Heat capacity at 298.15 K (cal/mol K): 29.418
Atomization energy at 0 K (kcal/mol): -1611.859150467
Atomization energy at 298.15 K (kcal/mol): -1621.1362435231
Atomization enthalpy at 298.15 K (kcal/mol): -1630.0261635261
Atomization free energy at 298.15 K (kcal/mol): -1502.330592062