Molecule SMILES: c1c(=O)c(con1)CO
Rotational constants A, B, C (GHz): 2.65443, 1.4851, 0.95795
Dipole moment mu (Debye): 2.6591
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1128.5836
Zero-point vibrational energy (Hartree): 0.100528
Internal energy at 0 K (Hartree): -473.80689
Internal energy at 298.15 K (Hartree): -473.798974
Enthalpy at 298.15 K (Hartree): -473.798029
Free energy at 298.15 K (Hartree): -473.839864
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1439.5476891031
Atomization energy at 298.15 K (kcal/mol): -1447.02320382
Atomization enthalpy at 298.15 K (kcal/mol): -1454.726504304
Atomization free energy at 298.15 K (kcal/mol): -1343.591522859