Molecule SMILES: c1c(ocn1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.31922, 1.36836, 0.96892
Dipole moment mu (Debye): 0.896
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.1117
HOMO-LUMO gap (Hartree): 0.1509
Electronic spatial extent r2 (Bohr^2): 1092.3813
Zero-point vibrational energy (Hartree): 0.077214
Internal energy at 0 K (Hartree): -472.662481
Internal energy at 298.15 K (Hartree): -472.655021
Enthalpy at 298.15 K (Hartree): -472.654077
Free energy at 298.15 K (Hartree): -472.695821
Heat capacity at 298.15 K (cal/mol K): 25.409
Atomization energy at 0 K (kcal/mol): -1349.2723618361
Atomization energy at 298.15 K (kcal/mol): -1355.256915169
Atomization enthalpy at 298.15 K (kcal/mol): -1361.774851152
Atomization free energy at 298.15 K (kcal/mol): -1266.9168256581