Molecule SMILES: Cc1ncc(o1)NC
Rotational constants A, B, C (GHz): 4.65771, 1.47721, 1.15984
Dipole moment mu (Debye): 2.6091
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1032.2745
Zero-point vibrational energy (Hartree): 0.131022
Internal energy at 0 K (Hartree): -379.95504
Internal energy at 298.15 K (Hartree): -379.946935
Enthalpy at 298.15 K (Hartree): -379.945991
Free energy at 298.15 K (Hartree): -379.988002
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1560.423492755
Atomization energy at 298.15 K (kcal/mol): -1569.557513759
Atomization enthalpy at 298.15 K (kcal/mol): -1578.448061271
Atomization free energy at 298.15 K (kcal/mol): -1453.734412575