Molecule SMILES: c1cnc(=O)[nH]c1N
Rotational constants A, B, C (GHz): 3.91048, 1.98853, 1.31925
Dipole moment mu (Debye): 7.6746
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 851.6643
Zero-point vibrational energy (Hartree): 0.098319
Internal energy at 0 K (Hartree): -394.852842
Internal energy at 298.15 K (Hartree): -394.846222
Enthalpy at 298.15 K (Hartree): -394.845278
Free energy at 298.15 K (Hartree): -394.883467
Heat capacity at 298.15 K (cal/mol K): 25.395
Atomization energy at 0 K (kcal/mol): -1348.031776543
Atomization energy at 298.15 K (kcal/mol): -1355.431362671
Atomization enthalpy at 298.15 K (kcal/mol): -1362.542922168
Atomization free energy at 298.15 K (kcal/mol): -1259.624543569