Molecule SMILES: c1c(oc(=O)c(=O)[nH]1)O
Rotational constants A, B, C (GHz): 3.14131, 1.48117, 1.00656
Dipole moment mu (Debye): 4.9426
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1050.5626
Zero-point vibrational energy (Hartree): 0.077011
Internal energy at 0 K (Hartree): -509.819449
Internal energy at 298.15 K (Hartree): -509.811707
Enthalpy at 298.15 K (Hartree): -509.810763
Free energy at 298.15 K (Hartree): -509.852106
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1311.0953417851
Atomization energy at 298.15 K (kcal/mol): -1316.902310071
Atomization enthalpy at 298.15 K (kcal/mol): -1323.4202460541
Atomization free energy at 298.15 K (kcal/mol): -1228.055193288