Molecule SMILES: c1c(c(on1)CO)CO
Rotational constants A, B, C (GHz): 2.44144, 1.53645, 1.00055
Dipole moment mu (Debye): 3.7772
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1133.5594
Zero-point vibrational energy (Hartree): 0.124928
Internal energy at 0 K (Hartree): -475.004562
Internal energy at 298.15 K (Hartree): -474.996377
Enthalpy at 298.15 K (Hartree): -474.995433
Free energy at 298.15 K (Hartree): -475.037727
Heat capacity at 298.15 K (cal/mol K): 30.036
Atomization energy at 0 K (kcal/mol): -1563.2460282371
Atomization energy at 298.15 K (kcal/mol): -1572.329848521
Atomization enthalpy at 298.15 K (kcal/mol): -1581.219768524
Atomization free energy at 298.15 K (kcal/mol): -1454.0387544401