Molecule SMILES: Cc1cncc(=O)[nH]1
Rotational constants A, B, C (GHz): 3.72437, 1.95997, 1.29453
Dipole moment mu (Debye): 4.5409
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 891.1494
Zero-point vibrational energy (Hartree): 0.109109
Internal energy at 0 K (Hartree): -378.788208
Internal energy at 298.15 K (Hartree): -378.781404
Enthalpy at 298.15 K (Hartree): -378.78046
Free energy at 298.15 K (Hartree): -378.819209
Heat capacity at 298.15 K (cal/mol K): 25.406
Atomization energy at 0 K (kcal/mol): -1456.077531181
Atomization energy at 298.15 K (kcal/mol): -1464.2508359061
Atomization enthalpy at 298.15 K (kcal/mol): -1471.955391408
Atomization free energy at 298.15 K (kcal/mol): -1361.528867624