Molecule SMILES: Cc1c[nH]ncc1=O
Rotational constants A, B, C (GHz): 3.39145, 2.24618, 1.36247
Dipole moment mu (Debye): 5.0417
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 850.1638
Zero-point vibrational energy (Hartree): 0.109213
Internal energy at 0 K (Hartree): -378.75687
Internal energy at 298.15 K (Hartree): -378.749987
Enthalpy at 298.15 K (Hartree): -378.749043
Free energy at 298.15 K (Hartree): -378.7879
Heat capacity at 298.15 K (cal/mol K): 25.621
Atomization energy at 0 K (kcal/mol): -1436.412654139
Atomization energy at 298.15 K (kcal/mol): -1444.536385653
Atomization enthalpy at 298.15 K (kcal/mol): -1452.240941155
Atomization free energy at 298.15 K (kcal/mol): -1341.882188343