Molecule SMILES: c1c([nH]c(n1)C=O)CO
Rotational constants A, B, C (GHz): 6.48443, 0.82948, 0.74251
Dipole moment mu (Debye): 7.4806
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1433.155
Zero-point vibrational energy (Hartree): 0.112775
Internal energy at 0 K (Hartree): -453.980156
Internal energy at 298.15 K (Hartree): -453.971683
Enthalpy at 298.15 K (Hartree): -453.970739
Free energy at 298.15 K (Hartree): -454.014322
Heat capacity at 298.15 K (cal/mol K): 29.58
Atomization energy at 0 K (kcal/mol): -1536.0027250021
Atomization energy at 298.15 K (kcal/mol): -1544.01726995
Atomization enthalpy at 298.15 K (kcal/mol): -1552.314193948
Atomization free energy at 298.15 K (kcal/mol): -1434.056985353