Molecule SMILES: c1c(c(c([nH]1)O)C#N)N
Rotational constants A, B, C (GHz): 2.01289, 1.92319, 0.98461
Dipole moment mu (Debye): 4.7651
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1103.6632
Zero-point vibrational energy (Hartree): 0.102355
Internal energy at 0 K (Hartree): -432.917188
Internal energy at 298.15 K (Hartree): -432.908718
Enthalpy at 298.15 K (Hartree): -432.907773
Free energy at 298.15 K (Hartree): -432.950027
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1484.561419709
Atomization energy at 298.15 K (kcal/mol): -1491.68929444
Atomization enthalpy at 298.15 K (kcal/mol): -1499.392594924
Atomization free energy at 298.15 K (kcal/mol): -1388.416373256