Molecule SMILES: c1c(nc([nH]1)O)CC=O
Rotational constants A, B, C (GHz): 4.48461, 0.8671, 0.78552
Dipole moment mu (Debye): 4.0353
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1390.0848
Zero-point vibrational energy (Hartree): 0.112656
Internal energy at 0 K (Hartree): -453.997882
Internal energy at 298.15 K (Hartree): -453.989522
Enthalpy at 298.15 K (Hartree): -453.988578
Free energy at 298.15 K (Hartree): -454.032179
Heat capacity at 298.15 K (cal/mol K): 30.005
Atomization energy at 0 K (kcal/mol): -1547.1259495361
Atomization energy at 298.15 K (kcal/mol): -1555.2114030011
Atomization enthalpy at 298.15 K (kcal/mol): -1563.508326999
Atomization free energy at 298.15 K (kcal/mol): -1445.262413566