Molecule SMILES: Cc1c(n[nH]c1O)C#N
Rotational constants A, B, C (GHz): 3.29516, 1.3003, 0.93785
Dipole moment mu (Debye): 6.363
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1151.4426
Zero-point vibrational energy (Hartree): 0.101531
Internal energy at 0 K (Hartree): -432.905846
Internal energy at 298.15 K (Hartree): -432.897239
Enthalpy at 298.15 K (Hartree): -432.896295
Free energy at 298.15 K (Hartree): -432.940652
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1477.444212631
Atomization energy at 298.15 K (kcal/mol): -1484.486118629
Atomization enthalpy at 298.15 K (kcal/mol): -1492.190046622
Atomization free energy at 298.15 K (kcal/mol): -1382.533476381