Molecule SMILES: c1c(oc(n1)C=O)C=O
Rotational constants A, B, C (GHz): 4.93194, 0.98492, 0.82097
Dipole moment mu (Debye): 2.2348
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.1114
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1263.1181
Zero-point vibrational energy (Hartree): 0.076966
Internal energy at 0 K (Hartree): -472.66437
Internal energy at 298.15 K (Hartree): -472.656949
Enthalpy at 298.15 K (Hartree): -472.656004
Free energy at 298.15 K (Hartree): -472.697012
Heat capacity at 298.15 K (cal/mol K): 25.534
Atomization energy at 0 K (kcal/mol): -1350.4577263371
Atomization energy at 298.15 K (kcal/mol): -1356.4667525211
Atomization enthalpy at 298.15 K (kcal/mol): -1362.9840609951
Atomization free energy at 298.15 K (kcal/mol): -1267.664188877