Molecule SMILES: c1c(cn[nH]c1=O)CO
Rotational constants A, B, C (GHz): 2.99289, 1.25956, 0.89141
Dipole moment mu (Debye): 4.9295
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1217.2162
Zero-point vibrational energy (Hartree): 0.114043
Internal energy at 0 K (Hartree): -453.976856
Internal energy at 298.15 K (Hartree): -453.968913
Enthalpy at 298.15 K (Hartree): -453.967969
Free energy at 298.15 K (Hartree): -454.009871
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1533.9319453021
Atomization energy at 298.15 K (kcal/mol): -1542.2790700201
Atomization enthalpy at 298.15 K (kcal/mol): -1550.575994018
Atomization free energy at 298.15 K (kcal/mol): -1431.2639427941