Molecule SMILES: c1c([nH]cn1)C(=O)CO
Rotational constants A, B, C (GHz): 4.67415, 0.98906, 0.82051
Dipole moment mu (Debye): 0.9591
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1306.8015
Zero-point vibrational energy (Hartree): 0.113565
Internal energy at 0 K (Hartree): -453.992233
Internal energy at 298.15 K (Hartree): -453.983969
Enthalpy at 298.15 K (Hartree): -453.983025
Free energy at 298.15 K (Hartree): -454.02604
Heat capacity at 298.15 K (cal/mol K): 29.103
Atomization energy at 0 K (kcal/mol): -1543.5811511951
Atomization energy at 298.15 K (kcal/mol): -1551.726845524
Atomization enthalpy at 298.15 K (kcal/mol): -1560.023769522
Atomization free energy at 298.15 K (kcal/mol): -1441.410135815