Molecule SMILES: c1c(coc(=O)n1)C=O
Rotational constants A, B, C (GHz): 5.25877, 1.06757, 0.88741
Dipole moment mu (Debye): 3.6759
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1173.0284
Zero-point vibrational energy (Hartree): 0.077423
Internal energy at 0 K (Hartree): -472.681702
Internal energy at 298.15 K (Hartree): -472.67451
Enthalpy at 298.15 K (Hartree): -472.673566
Free energy at 298.15 K (Hartree): -472.714055
Heat capacity at 298.15 K (cal/mol K): 25.628
Atomization energy at 0 K (kcal/mol): -1361.3337123251
Atomization energy at 298.15 K (kcal/mol): -1367.48643807
Atomization enthalpy at 298.15 K (kcal/mol): -1374.0043740531
Atomization free energy at 298.15 K (kcal/mol): -1278.358824764