Molecule SMILES: c1c(oc(=O)[nH]1)OC=O
Rotational constants A, B, C (GHz): 4.97715, 0.94189, 0.81746
Dipole moment mu (Debye): 4.6128
Isotropic polarizability alpha (Bohr^3): 58.58
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1275.9155
Zero-point vibrational energy (Hartree): 0.076578
Internal energy at 0 K (Hartree): -509.821448
Internal energy at 298.15 K (Hartree): -509.813623
Enthalpy at 298.15 K (Hartree): -509.812679
Free energy at 298.15 K (Hartree): -509.85582
Heat capacity at 298.15 K (cal/mol K): 26.972
Atomization energy at 0 K (kcal/mol): -1312.349732276
Atomization energy at 298.15 K (kcal/mol): -1318.104617315
Atomization enthalpy at 298.15 K (kcal/mol): -1324.622553298
Atomization free energy at 298.15 K (kcal/mol): -1230.3857617141