Molecule SMILES: c1c(nc([nH]1)C=O)CO
Rotational constants A, B, C (GHz): 5.18366, 0.89031, 0.76343
Dipole moment mu (Debye): 4.8802
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1397.1864
Zero-point vibrational energy (Hartree): 0.112848
Internal energy at 0 K (Hartree): -453.984443
Internal energy at 298.15 K (Hartree): -453.976028
Enthalpy at 298.15 K (Hartree): -453.975084
Free energy at 298.15 K (Hartree): -454.01833
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1538.6928560851
Atomization energy at 298.15 K (kcal/mol): -1546.7437965551
Atomization enthalpy at 298.15 K (kcal/mol): -1555.040720553
Atomization free energy at 298.15 K (kcal/mol): -1436.5720414251