Molecule SMILES: c1coc(=O)cc1C=O
Rotational constants A, B, C (GHz): 3.93211, 1.15669, 0.89377
Dipole moment mu (Debye): 1.6792
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.1049
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 1176.7785
Zero-point vibrational energy (Hartree): 0.089426
Internal energy at 0 K (Hartree): -456.630495
Internal energy at 298.15 K (Hartree): -456.62329
Enthalpy at 298.15 K (Hartree): -456.622346
Free energy at 298.15 K (Hartree): -456.662593
Heat capacity at 298.15 K (cal/mol K): 26.397
Atomization energy at 0 K (kcal/mol): -1477.8050303061
Atomization energy at 298.15 K (kcal/mol): -1484.838778687
Atomization enthalpy at 298.15 K (kcal/mol): -1491.949710675
Atomization free energy at 298.15 K (kcal/mol): -1388.2927539831