Molecule SMILES: c1c(c(c([nH]1)C#N)N)O
Rotational constants A, B, C (GHz): 3.32188, 1.29031, 0.93253
Dipole moment mu (Debye): 2.5599
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1150.7775
Zero-point vibrational energy (Hartree): 0.102467
Internal energy at 0 K (Hartree): -432.910205
Internal energy at 298.15 K (Hartree): -432.901715
Enthalpy at 298.15 K (Hartree): -432.900771
Free energy at 298.15 K (Hartree): -432.943327
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1480.179524362
Atomization energy at 298.15 K (kcal/mol): -1487.2948489131
Atomization enthalpy at 298.15 K (kcal/mol): -1494.998776906
Atomization free energy at 298.15 K (kcal/mol): -1384.212062956