Molecule SMILES: Cc1ccnc(n1)CO
Rotational constants A, B, C (GHz): 3.69942, 1.15612, 0.89052
Dipole moment mu (Debye): 4.1691
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1276.5257
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -418.070868
Internal energy at 298.15 K (Hartree): -418.06231
Enthalpy at 298.15 K (Hartree): -418.061366
Free energy at 298.15 K (Hartree): -418.105398
Heat capacity at 298.15 K (cal/mol K): 30.619
Atomization energy at 0 K (kcal/mol): -1729.2585542591
Atomization energy at 298.15 K (kcal/mol): -1738.9974939391
Atomization enthalpy at 298.15 K (kcal/mol): -1748.480409947
Atomization free energy at 298.15 K (kcal/mol): -1614.426289786