Molecule SMILES: c1c([nH]c(n1)O)C=O
Rotational constants A, B, C (GHz): 7.24235, 1.29011, 1.09505
Dipole moment mu (Debye): 4.2199
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 974.226
Zero-point vibrational energy (Hartree): 0.08524
Internal energy at 0 K (Hartree): -414.715047
Internal energy at 298.15 K (Hartree): -414.70836
Enthalpy at 298.15 K (Hartree): -414.707415
Free energy at 298.15 K (Hartree): -414.74598
Heat capacity at 298.15 K (cal/mol K): 24.353
Atomization energy at 0 K (kcal/mol): -1273.8351123831
Atomization energy at 298.15 K (kcal/mol): -1280.3041026641
Atomization enthalpy at 298.15 K (kcal/mol): -1286.822038647
Atomization free energy at 298.15 K (kcal/mol): -1192.358716314