Molecule SMILES: c1c(oc(=O)c(=O)o1)O
Rotational constants A, B, C (GHz): 3.14499, 1.51688, 1.02339
Dipole moment mu (Debye): 4.4408
Isotropic polarizability alpha (Bohr^3): 56.22
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 1023.8579
Zero-point vibrational energy (Hartree): 0.063928
Internal energy at 0 K (Hartree): -529.681658
Internal energy at 298.15 K (Hartree): -529.673911
Enthalpy at 298.15 K (Hartree): -529.672967
Free energy at 298.15 K (Hartree): -529.715265
Heat capacity at 298.15 K (cal/mol K): 26.956
Atomization energy at 0 K (kcal/mol): -1236.9011876611
Atomization energy at 298.15 K (kcal/mol): -1241.816465658
Atomization enthalpy at 298.15 K (kcal/mol): -1247.741405636
Atomization free energy at 298.15 K (kcal/mol): -1161.1947368471