Molecule SMILES: Cc1c(nc([nH]1)O)C=O
Rotational constants A, B, C (GHz): 2.40205, 1.41756, 0.89645
Dipole moment mu (Debye): 5.9843
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1218.3228
Zero-point vibrational energy (Hartree): 0.112761
Internal energy at 0 K (Hartree): -454.008429
Internal energy at 298.15 K (Hartree): -454.000038
Enthalpy at 298.15 K (Hartree): -453.999094
Free energy at 298.15 K (Hartree): -454.041576
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1553.744286959
Atomization energy at 298.15 K (kcal/mol): -1561.810287645
Atomization enthalpy at 298.15 K (kcal/mol): -1570.1072116431
Atomization free energy at 298.15 K (kcal/mol): -1451.1591156391