Molecule SMILES: c1c(c([nH]n1)C=O)CO
Rotational constants A, B, C (GHz): 2.74315, 1.24836, 0.87162
Dipole moment mu (Debye): 3.177
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0652
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1241.8523
Zero-point vibrational energy (Hartree): 0.113541
Internal energy at 0 K (Hartree): -453.968419
Internal energy at 298.15 K (Hartree): -453.960088
Enthalpy at 298.15 K (Hartree): -453.959143
Free energy at 298.15 K (Hartree): -454.002472
Heat capacity at 298.15 K (cal/mol K): 29.262
Atomization energy at 0 K (kcal/mol): -1528.637651869
Atomization energy at 298.15 K (kcal/mol): -1536.741303095
Atomization enthalpy at 298.15 K (kcal/mol): -1545.037599584
Atomization free energy at 298.15 K (kcal/mol): -1426.6210037031