Molecule SMILES: c1coc(cc1=O)C=O
Rotational constants A, B, C (GHz): 3.93707, 1.17699, 0.90611
Dipole moment mu (Debye): 1.2688
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1167.5622
Zero-point vibrational energy (Hartree): 0.089616
Internal energy at 0 K (Hartree): -456.613289
Internal energy at 298.15 K (Hartree): -456.606096
Enthalpy at 298.15 K (Hartree): -456.605152
Free energy at 298.15 K (Hartree): -456.645371
Heat capacity at 298.15 K (cal/mol K): 26.288
Atomization energy at 0 K (kcal/mol): -1467.0081104521
Atomization energy at 298.15 K (kcal/mol): -1474.049388941
Atomization enthalpy at 298.15 K (kcal/mol): -1481.160320929
Atomization free energy at 298.15 K (kcal/mol): -1377.485793985