Molecule SMILES: Cc1c(nc([nH]1)OC)N
Rotational constants A, B, C (GHz): 3.31186, 1.15345, 0.86635
Dipole moment mu (Debye): 1.6936
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1676
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1332.7117
Zero-point vibrational energy (Hartree): 0.147777
Internal energy at 0 K (Hartree): -435.305618
Internal energy at 298.15 K (Hartree): -435.295785
Enthalpy at 298.15 K (Hartree): -435.294841
Free energy at 298.15 K (Hartree): -435.340415
Heat capacity at 298.15 K (cal/mol K): 34.667
Atomization energy at 0 K (kcal/mol): -1727.619500751
Atomization energy at 298.15 K (kcal/mol): -1737.4462916911
Atomization enthalpy at 298.15 K (kcal/mol): -1747.522203704
Atomization free energy at 298.15 K (kcal/mol): -1605.961193376