Molecule SMILES: c1c(c(n[nH]1)CO)CO
Rotational constants A, B, C (GHz): 1.98974, 1.54419, 0.91399
Dipole moment mu (Debye): 1.852
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1235.5458
Zero-point vibrational energy (Hartree): 0.136845
Internal energy at 0 K (Hartree): -455.150649
Internal energy at 298.15 K (Hartree): -455.141537
Enthalpy at 298.15 K (Hartree): -455.140593
Free energy at 298.15 K (Hartree): -455.185686
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1642.645997025
Atomization energy at 298.15 K (kcal/mol): -1652.0366692101
Atomization enthalpy at 298.15 K (kcal/mol): -1661.5195852181
Atomization free energy at 298.15 K (kcal/mol): -1527.875855943