Molecule SMILES: c1c[nH]ncc1=O
Rotational constants A, B, C (GHz): 5.82783, 2.78506, 1.88448
Dipole moment mu (Debye): 5.3011
Isotropic polarizability alpha (Bohr^3): 55.5
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 610.7104
Zero-point vibrational energy (Hartree): 0.081491
Internal energy at 0 K (Hartree): -339.459612
Internal energy at 298.15 K (Hartree): -339.454352
Enthalpy at 298.15 K (Hartree): -339.453408
Free energy at 298.15 K (Hartree): -339.488597
Heat capacity at 298.15 K (cal/mol K): 19.748
Atomization energy at 0 K (kcal/mol): -1154.071254679
Atomization energy at 298.15 K (kcal/mol): -1160.547147559
Atomization enthalpy at 298.15 K (kcal/mol): -1166.473342555
Atomization free energy at 298.15 K (kcal/mol): -1080.7556131551