Molecule SMILES: C1C(=CC(=O)C1=O)CO
Rotational constants A, B, C (GHz): 3.43307, 1.07285, 0.82575
Dipole moment mu (Debye): 6.8289
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1299.2268
Zero-point vibrational energy (Hartree): 0.111083
Internal energy at 0 K (Hartree): -457.798035
Internal energy at 298.15 K (Hartree): -457.78952
Enthalpy at 298.15 K (Hartree): -457.788576
Free energy at 298.15 K (Hartree): -457.831841
Heat capacity at 298.15 K (cal/mol K): 30.298
Atomization energy at 0 K (kcal/mol): -1582.5952682521
Atomization energy at 298.15 K (kcal/mol): -1590.5840853311
Atomization enthalpy at 298.15 K (kcal/mol): -1598.881009329
Atomization free energy at 298.15 K (kcal/mol): -1480.783815529