Molecule SMILES: Cc1cnc(nc1N)O
Rotational constants A, B, C (GHz): 3.17342, 1.41828, 0.98664
Dipole moment mu (Debye): 3.2417
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1147.2378
Zero-point vibrational energy (Hartree): 0.126659
Internal energy at 0 K (Hartree): -434.155691
Internal energy at 298.15 K (Hartree): -434.147713
Enthalpy at 298.15 K (Hartree): -434.146769
Free energy at 298.15 K (Hartree): -434.187834
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1633.881578822
Atomization energy at 298.15 K (kcal/mol): -1643.095293469
Atomization enthalpy at 298.15 K (kcal/mol): -1651.985213472
Atomization free energy at 298.15 K (kcal/mol): -1523.928824333