Molecule SMILES: c1c([nH]c(c1O)N)C#N
Rotational constants A, B, C (GHz): 3.79438, 1.0897, 0.84899
Dipole moment mu (Debye): 4.9125
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1251.3568
Zero-point vibrational energy (Hartree): 0.102022
Internal energy at 0 K (Hartree): -432.910838
Internal energy at 298.15 K (Hartree): -432.902153
Enthalpy at 298.15 K (Hartree): -432.901209
Free energy at 298.15 K (Hartree): -432.944161
Heat capacity at 298.15 K (cal/mol K): 31.344
Atomization energy at 0 K (kcal/mol): -1480.5767375591
Atomization energy at 298.15 K (kcal/mol): -1487.569697855
Atomization enthalpy at 298.15 K (kcal/mol): -1495.273625848
Atomization free energy at 298.15 K (kcal/mol): -1384.735405462