Molecule SMILES: Cc1cnc(o1)CN
Rotational constants A, B, C (GHz): 4.67349, 1.38963, 1.15445
Dipole moment mu (Debye): 2.5465
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1048.9811
Zero-point vibrational energy (Hartree): 0.131876
Internal energy at 0 K (Hartree): -379.957645
Internal energy at 298.15 K (Hartree): -379.949688
Enthalpy at 298.15 K (Hartree): -379.948744
Free energy at 298.15 K (Hartree): -379.990659
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1562.0581537001
Atomization energy at 298.15 K (kcal/mol): -1571.285046036
Atomization enthalpy at 298.15 K (kcal/mol): -1580.175593548
Atomization free energy at 298.15 K (kcal/mol): -1455.401703988