Molecule SMILES: c1c(oc(n1)CO)C=O
Rotational constants A, B, C (GHz): 5.11214, 0.93182, 0.79271
Dipole moment mu (Debye): 2.0134
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1339.0306
Zero-point vibrational energy (Hartree): 0.100432
Internal energy at 0 K (Hartree): -473.85875
Internal energy at 298.15 K (Hartree): -473.850515
Enthalpy at 298.15 K (Hartree): -473.849571
Free energy at 298.15 K (Hartree): -473.892643
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1472.090305843
Atomization energy at 298.15 K (kcal/mol): -1479.365645189
Atomization enthalpy at 298.15 K (kcal/mol): -1487.0695731821
Atomization free energy at 298.15 K (kcal/mol): -1376.7108203701