Molecule SMILES: c1coc(=O)nc1C=O
Rotational constants A, B, C (GHz): 3.89935, 1.22086, 0.92976
Dipole moment mu (Debye): 3.4503
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.1205
HOMO-LUMO gap (Hartree): 0.1569
Electronic spatial extent r2 (Bohr^2): 1126.7279
Zero-point vibrational energy (Hartree): 0.077289
Internal energy at 0 K (Hartree): -472.67909
Internal energy at 298.15 K (Hartree): -472.671896
Enthalpy at 298.15 K (Hartree): -472.670952
Free energy at 298.15 K (Hartree): -472.711487
Heat capacity at 298.15 K (cal/mol K): 25.631
Atomization energy at 0 K (kcal/mol): -1359.694658817
Atomization energy at 298.15 K (kcal/mol): -1365.8461295441
Atomization enthalpy at 298.15 K (kcal/mol): -1372.364065527
Atomization free energy at 298.15 K (kcal/mol): -1276.747381652