Molecule SMILES: c1c(nc([nH]1)CO)C=O
Rotational constants A, B, C (GHz): 5.26402, 0.90147, 0.77482
Dipole moment mu (Debye): 6.7299
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1380.3718
Zero-point vibrational energy (Hartree): 0.113126
Internal energy at 0 K (Hartree): -453.989661
Internal energy at 298.15 K (Hartree): -453.981264
Enthalpy at 298.15 K (Hartree): -453.98032
Free energy at 298.15 K (Hartree): -454.023656
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1541.9671980471
Atomization energy at 298.15 K (kcal/mol): -1550.029433679
Atomization enthalpy at 298.15 K (kcal/mol): -1558.326357677
Atomization free energy at 298.15 K (kcal/mol): -1439.914154359