Molecule SMILES: c1cc(=O)[nH]ncc1=O
Rotational constants A, B, C (GHz): 3.49094, 1.35134, 0.97422
Dipole moment mu (Debye): 0.5873
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.1008
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1094.3656
Zero-point vibrational energy (Hartree): 0.091147
Internal energy at 0 K (Hartree): -452.769326
Internal energy at 298.15 K (Hartree): -452.762209
Enthalpy at 298.15 K (Hartree): -452.761264
Free energy at 298.15 K (Hartree): -452.801507
Heat capacity at 298.15 K (cal/mol K): 26.235
Atomization energy at 0 K (kcal/mol): -1404.047622446
Atomization energy at 298.15 K (kcal/mol): -1411.13596411
Atomization enthalpy at 298.15 K (kcal/mol): -1418.246268589
Atomization free energy at 298.15 K (kcal/mol): -1314.227239204