Molecule SMILES: Cc1c(nc([nH]1)CO)O
Rotational constants A, B, C (GHz): 3.23062, 1.12288, 0.84568
Dipole moment mu (Debye): 3.0346
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.1827
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1324.2218
Zero-point vibrational energy (Hartree): 0.135818
Internal energy at 0 K (Hartree): -455.187798
Internal energy at 298.15 K (Hartree): -455.17841
Enthalpy at 298.15 K (Hartree): -455.177466
Free energy at 298.15 K (Hartree): -455.222294
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1665.957328866
Atomization energy at 298.15 K (kcal/mol): -1675.1748085671
Atomization enthalpy at 298.15 K (kcal/mol): -1684.657724575
Atomization free energy at 298.15 K (kcal/mol): -1550.847705415