Molecule SMILES: Cc1cncc(=O)cn1
Rotational constants A, B, C (GHz): 3.368, 1.35221, 1.00117
Dipole moment mu (Debye): 2.7181
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1591
Electronic spatial extent r2 (Bohr^2): 1138.9984
Zero-point vibrational energy (Hartree): 0.11252
Internal energy at 0 K (Hartree): -416.827023
Internal energy at 298.15 K (Hartree): -416.819148
Enthalpy at 298.15 K (Hartree): -416.818204
Free energy at 298.15 K (Hartree): -416.859842
Heat capacity at 298.15 K (cal/mol K): 28.805
Atomization energy at 0 K (kcal/mol): -1576.586242068
Atomization energy at 298.15 K (kcal/mol): -1584.976664907
Atomization enthalpy at 298.15 K (kcal/mol): -1593.273588905
Atomization free energy at 298.15 K (kcal/mol): -1474.051271468