Molecule SMILES: Cc1c(nc(o1)O)C=O
Rotational constants A, B, C (GHz): 2.47851, 1.42208, 0.90873
Dipole moment mu (Debye): 3.6532
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1191.7485
Zero-point vibrational energy (Hartree): 0.10027
Internal energy at 0 K (Hartree): -473.877686
Internal energy at 298.15 K (Hartree): -473.869579
Enthalpy at 298.15 K (Hartree): -473.868635
Free energy at 298.15 K (Hartree): -473.910627
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1483.972816267
Atomization energy at 298.15 K (kcal/mol): -1491.328476765
Atomization enthalpy at 298.15 K (kcal/mol): -1499.032404758
Atomization free energy at 298.15 K (kcal/mol): -1387.995942226