Molecule SMILES: OC1C(O)C2C1NC2=O
Rotational constants A, B, C (GHz): 2.52665, 1.67807, 1.39378
Dipole moment mu (Debye): 3.7968
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 959.4525
Zero-point vibrational energy (Hartree): 0.124687
Internal energy at 0 K (Hartree): -475.014921
Internal energy at 298.15 K (Hartree): -475.006966
Enthalpy at 298.15 K (Hartree): -475.006022
Free energy at 298.15 K (Hartree): -475.047571
Heat capacity at 298.15 K (cal/mol K): 30.247
Atomization energy at 0 K (kcal/mol): -1569.7463939681
Atomization energy at 298.15 K (kcal/mol): -1578.974541322
Atomization enthalpy at 298.15 K (kcal/mol): -1587.864461325
Atomization free energy at 298.15 K (kcal/mol): -1460.215953036