Molecule SMILES: c1c(c(n[nH]1)CC#N)O
Rotational constants A, B, C (GHz): 3.33944, 1.32023, 0.9902
Dipole moment mu (Debye): 3.5657
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1110.6425
Zero-point vibrational energy (Hartree): 0.102425
Internal energy at 0 K (Hartree): -432.896285
Internal energy at 298.15 K (Hartree): -432.888375
Enthalpy at 298.15 K (Hartree): -432.887431
Free energy at 298.15 K (Hartree): -432.92921
Heat capacity at 298.15 K (cal/mol K): 28.986
Atomization energy at 0 K (kcal/mol): -1471.444599082
Atomization energy at 298.15 K (kcal/mol): -1478.923878853
Atomization enthalpy at 298.15 K (kcal/mol): -1486.627806846
Atomization free energy at 298.15 K (kcal/mol): -1375.3535184031