Molecule SMILES: Cc1ccncnc1=O
Rotational constants A, B, C (GHz): 2.6814, 1.70908, 1.18298
Dipole moment mu (Debye): 4.1699
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.087
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1023.748
Zero-point vibrational energy (Hartree): 0.11339
Internal energy at 0 K (Hartree): -416.84578
Internal energy at 298.15 K (Hartree): -416.838067
Enthalpy at 298.15 K (Hartree): -416.837123
Free energy at 298.15 K (Hartree): -416.878067
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1588.356428381
Atomization energy at 298.15 K (kcal/mol): -1596.8485076781
Atomization enthalpy at 298.15 K (kcal/mol): -1605.1454316761
Atomization free energy at 298.15 K (kcal/mol): -1485.487622993