Molecule SMILES: c1coc(=O)c(=O)cn1
Rotational constants A, B, C (GHz): 2.56877, 1.84472, 1.15664
Dipole moment mu (Debye): 3.4721
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.1129
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 969.4362
Zero-point vibrational energy (Hartree): 0.077086
Internal energy at 0 K (Hartree): -472.641219
Internal energy at 298.15 K (Hartree): -472.63394
Enthalpy at 298.15 K (Hartree): -472.632996
Free energy at 298.15 K (Hartree): -472.674013
Heat capacity at 298.15 K (cal/mol K): 25.906
Atomization energy at 0 K (kcal/mol): -1335.930265478
Atomization energy at 298.15 K (kcal/mol): -1342.0283979401
Atomization enthalpy at 298.15 K (kcal/mol): -1348.546333923
Atomization free energy at 298.15 K (kcal/mol): -1253.232109386