Molecule SMILES: c1c(nc[nH]1)C(=O)CO
Rotational constants A, B, C (GHz): 4.52792, 1.00755, 0.82836
Dipole moment mu (Debye): 5.1796
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1298.8724
Zero-point vibrational energy (Hartree): 0.113405
Internal energy at 0 K (Hartree): -453.990397
Internal energy at 298.15 K (Hartree): -453.982167
Enthalpy at 298.15 K (Hartree): -453.981223
Free energy at 298.15 K (Hartree): -454.023903
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1542.429044671
Atomization energy at 298.15 K (kcal/mol): -1550.596074306
Atomization enthalpy at 298.15 K (kcal/mol): -1558.892998304
Atomization free energy at 298.15 K (kcal/mol): -1440.0691490821