Molecule SMILES: c1c([nH]c(=O)cn1)CO
Rotational constants A, B, C (GHz): 3.69914, 1.14378, 0.87845
Dipole moment mu (Debye): 5.4651
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 1232.4168
Zero-point vibrational energy (Hartree): 0.113785
Internal energy at 0 K (Hartree): -453.992023
Internal energy at 298.15 K (Hartree): -453.98393
Enthalpy at 298.15 K (Hartree): -453.982986
Free energy at 298.15 K (Hartree): -454.025904
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1543.4493743051
Atomization energy at 298.15 K (kcal/mol): -1551.702372673
Atomization enthalpy at 298.15 K (kcal/mol): -1559.999296671
Atomization free energy at 298.15 K (kcal/mol): -1441.324794591