Molecule SMILES: C1C(=O)C(=O)CN1C=O
Rotational constants A, B, C (GHz): 3.45867, 1.15301, 0.87776
Dipole moment mu (Debye): 2.3813
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.1147
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1208.267
Zero-point vibrational energy (Hartree): 0.099622
Internal energy at 0 K (Hartree): -473.868377
Internal energy at 298.15 K (Hartree): -473.86018
Enthalpy at 298.15 K (Hartree): -473.859235
Free energy at 298.15 K (Hartree): -473.902971
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1478.1313349861
Atomization energy at 298.15 K (kcal/mol): -1485.430519674
Atomization enthalpy at 298.15 K (kcal/mol): -1493.133820158
Atomization free energy at 298.15 K (kcal/mol): -1383.191733322