Molecule SMILES: c1c(c[nH]c1C=O)CO
Rotational constants A, B, C (GHz): 6.2194, 0.81555, 0.73625
Dipole moment mu (Debye): 1.6235
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1462.0814
Zero-point vibrational energy (Hartree): 0.125374
Internal energy at 0 K (Hartree): -437.936092
Internal energy at 298.15 K (Hartree): -437.927742
Enthalpy at 298.15 K (Hartree): -437.926798
Free energy at 298.15 K (Hartree): -437.969801
Heat capacity at 298.15 K (cal/mol K): 30.249
Atomization energy at 0 K (kcal/mol): -1656.95633977
Atomization energy at 298.15 K (kcal/mol): -1665.9372485781
Atomization enthalpy at 298.15 K (kcal/mol): -1674.827168581
Atomization free energy at 298.15 K (kcal/mol): -1548.346454541