Molecule SMILES: C1c2c([nH]c(=O)[nH]2)CO1
Rotational constants A, B, C (GHz): 4.86287, 1.21669, 0.98617
Dipole moment mu (Debye): 2.0243
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1116.2267
Zero-point vibrational energy (Hartree): 0.115284
Internal energy at 0 K (Hartree): -453.986237
Internal energy at 298.15 K (Hartree): -453.978759
Enthalpy at 298.15 K (Hartree): -453.977815
Free energy at 298.15 K (Hartree): -454.01849
Heat capacity at 298.15 K (cal/mol K): 27.589
Atomization energy at 0 K (kcal/mol): -1539.8186072311
Atomization energy at 298.15 K (kcal/mol): -1548.4575236341
Atomization enthalpy at 298.15 K (kcal/mol): -1556.754447632
Atomization free energy at 298.15 K (kcal/mol): -1436.672442865