Molecule SMILES: C1C(=O)CN1C(=O)C=O
Rotational constants A, B, C (GHz): 3.36152, 1.11907, 0.8486
Dipole moment mu (Debye): 0.3757
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1243.3524
Zero-point vibrational energy (Hartree): 0.098456
Internal energy at 0 K (Hartree): -473.846916
Internal energy at 298.15 K (Hartree): -473.838429
Enthalpy at 298.15 K (Hartree): -473.837485
Free energy at 298.15 K (Hartree): -473.881237
Heat capacity at 298.15 K (cal/mol K): 29.141
Atomization energy at 0 K (kcal/mol): -1464.6643643371
Atomization energy at 298.15 K (kcal/mol): -1471.781571415
Atomization enthalpy at 298.15 K (kcal/mol): -1479.485499408
Atomization free energy at 298.15 K (kcal/mol): -1369.553452716