Molecule SMILES: c1cncc(=O)c(=O)[nH]1
Rotational constants A, B, C (GHz): 2.64115, 1.77347, 1.06102
Dipole moment mu (Debye): 5.0857
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1023.7085
Zero-point vibrational energy (Hartree): 0.090933
Internal energy at 0 K (Hartree): -452.781703
Internal energy at 298.15 K (Hartree): -452.774476
Enthalpy at 298.15 K (Hartree): -452.773532
Free energy at 298.15 K (Hartree): -452.814826
Heat capacity at 298.15 K (cal/mol K): 26.281
Atomization energy at 0 K (kcal/mol): -1411.814301339
Atomization energy at 298.15 K (kcal/mol): -1418.833617013
Atomization enthalpy at 298.15 K (kcal/mol): -1425.944549001
Atomization free energy at 298.15 K (kcal/mol): -1322.585031575