Molecule SMILES: c1[nH]c(c(n1)C=O)CO
Rotational constants A, B, C (GHz): 2.78103, 1.25916, 0.87731
Dipole moment mu (Debye): 7.3615
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1233.3177
Zero-point vibrational energy (Hartree): 0.113326
Internal energy at 0 K (Hartree): -453.98546
Internal energy at 298.15 K (Hartree): -453.977155
Enthalpy at 298.15 K (Hartree): -453.976211
Free energy at 298.15 K (Hartree): -454.01913
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1539.3310327381
Atomization energy at 298.15 K (kcal/mol): -1547.450999198
Atomization enthalpy at 298.15 K (kcal/mol): -1555.747923196
Atomization free energy at 298.15 K (kcal/mol): -1437.0740486251