Molecule SMILES: Cc1ncc(=NC)on1
Rotational constants A, B, C (GHz): 4.89802, 1.08065, 0.89513
Dipole moment mu (Debye): 0.9103
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.086
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1281.6552
Zero-point vibrational energy (Hartree): 0.122776
Internal energy at 0 K (Hartree): -434.045159
Internal energy at 298.15 K (Hartree): -434.036481
Enthalpy at 298.15 K (Hartree): -434.035536
Free energy at 298.15 K (Hartree): -434.079089
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1564.521754034
Atomization energy at 298.15 K (kcal/mol): -1573.296212381
Atomization enthalpy at 298.15 K (kcal/mol): -1582.185504875
Atomization free energy at 298.15 K (kcal/mol): -1455.690358128