Molecule SMILES: Cc1ncc(o1)N=CN
Rotational constants A, B, C (GHz): 4.61829, 0.92432, 0.77412
Dipole moment mu (Debye): 4.5655
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1428.2979
Zero-point vibrational energy (Hartree): 0.124718
Internal energy at 0 K (Hartree): -434.119975
Internal energy at 298.15 K (Hartree): -434.111298
Enthalpy at 298.15 K (Hartree): -434.110354
Free energy at 298.15 K (Hartree): -434.153629
Heat capacity at 298.15 K (cal/mol K): 31.289
Atomization energy at 0 K (kcal/mol): -1611.4694673781
Atomization energy at 298.15 K (kcal/mol): -1620.244553234
Atomization enthalpy at 298.15 K (kcal/mol): -1629.134473237
Atomization free energy at 298.15 K (kcal/mol): -1502.4648789881