Molecule SMILES: c1cc(=O)oncc1=O
Rotational constants A, B, C (GHz): 3.46505, 1.36801, 0.98079
Dipole moment mu (Debye): 2.4326
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.1217
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1075.5505
Zero-point vibrational energy (Hartree): 0.076674
Internal energy at 0 K (Hartree): -472.606715
Internal energy at 298.15 K (Hartree): -472.599369
Enthalpy at 298.15 K (Hartree): -472.598425
Free energy at 298.15 K (Hartree): -472.640093
Heat capacity at 298.15 K (cal/mol K): 26.044
Atomization energy at 0 K (kcal/mol): -1314.2786949421
Atomization energy at 298.15 K (kcal/mol): -1320.334784301
Atomization enthalpy at 298.15 K (kcal/mol): -1326.852720284
Atomization free energy at 298.15 K (kcal/mol): -1231.947004106