Molecule SMILES: c1c[nH]nc1C(=O)CO
Rotational constants A, B, C (GHz): 4.52319, 1.00909, 0.82926
Dipole moment mu (Debye): 5.1999
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1299.064
Zero-point vibrational energy (Hartree): 0.11336
Internal energy at 0 K (Hartree): -453.971155
Internal energy at 298.15 K (Hartree): -453.962889
Enthalpy at 298.15 K (Hartree): -453.961945
Free energy at 298.15 K (Hartree): -454.004795
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1530.3545164931
Atomization energy at 298.15 K (kcal/mol): -1538.498955804
Atomization enthalpy at 298.15 K (kcal/mol): -1546.795879802
Atomization free energy at 298.15 K (kcal/mol): -1428.07870711