Molecule SMILES: C(=O)c1c(onn1)C=O
Rotational constants A, B, C (GHz): 2.82447, 1.34449, 0.91089
Dipole moment mu (Debye): 2.6562
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2921
LUMO energy (Hartree): -0.1304
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1132.6537
Zero-point vibrational energy (Hartree): 0.063453
Internal energy at 0 K (Hartree): -488.66096
Internal energy at 298.15 K (Hartree): -488.653363
Enthalpy at 298.15 K (Hartree): -488.652418
Free energy at 298.15 K (Hartree): -488.693844
Heat capacity at 298.15 K (cal/mol K): 25.747
Atomization energy at 0 K (kcal/mol): -1199.7137493031
Atomization energy at 298.15 K (kcal/mol): -1204.72315365
Atomization enthalpy at 298.15 K (kcal/mol): -1210.647466119
Atomization free energy at 298.15 K (kcal/mol): -1123.4494429881