Molecule SMILES: Cn1ncc(=O)cn1
Rotational constants A, B, C (GHz): 5.81337, 1.63751, 1.28831
Dipole moment mu (Debye): 4.1472
Isotropic polarizability alpha (Bohr^3): 66.23
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 883.3039
Zero-point vibrational energy (Hartree): 0.096606
Internal energy at 0 K (Hartree): -394.775415
Internal energy at 298.15 K (Hartree): -394.768511
Enthalpy at 298.15 K (Hartree): -394.767567
Free energy at 298.15 K (Hartree): -394.807406
Heat capacity at 298.15 K (cal/mol K): 24.361
Atomization energy at 0 K (kcal/mol): -1299.4456372
Atomization energy at 298.15 K (kcal/mol): -1306.667010772
Atomization enthalpy at 298.15 K (kcal/mol): -1313.778570269
Atomization free energy at 298.15 K (kcal/mol): -1211.89558152