Molecule SMILES: c1cncc(=O)[nH]c1=O
Rotational constants A, B, C (GHz): 2.39752, 1.78512, 1.02325
Dipole moment mu (Debye): 1.9814
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.1144
HOMO-LUMO gap (Hartree): 0.1504
Electronic spatial extent r2 (Bohr^2): 1052.3647
Zero-point vibrational energy (Hartree): 0.091192
Internal energy at 0 K (Hartree): -452.802788
Internal energy at 298.15 K (Hartree): -452.795557
Enthalpy at 298.15 K (Hartree): -452.794613
Free energy at 298.15 K (Hartree): -452.835765
Heat capacity at 298.15 K (cal/mol K): 26.164
Atomization energy at 0 K (kcal/mol): -1425.0453286041
Atomization energy at 298.15 K (kcal/mol): -1432.062134242
Atomization enthalpy at 298.15 K (kcal/mol): -1439.17306623
Atomization free energy at 298.15 K (kcal/mol): -1335.724442526