Molecule SMILES: c1c([nH]c(n1)CC#N)O
Rotational constants A, B, C (GHz): 3.61896, 1.07467, 0.85072
Dipole moment mu (Debye): 3.1182
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1259.573
Zero-point vibrational energy (Hartree): 0.102046
Internal energy at 0 K (Hartree): -432.915564
Internal energy at 298.15 K (Hartree): -432.907419
Enthalpy at 298.15 K (Hartree): -432.906475
Free energy at 298.15 K (Hartree): -432.949325
Heat capacity at 298.15 K (cal/mol K): 29.242
Atomization energy at 0 K (kcal/mol): -1483.5423450931
Atomization energy at 298.15 K (kcal/mol): -1490.874160249
Atomization enthalpy at 298.15 K (kcal/mol): -1498.578088242
Atomization free energy at 298.15 K (kcal/mol): -1387.975861938