Molecule SMILES: CC1N2C(C=O)C2C1=O
Rotational constants A, B, C (GHz): 2.08403, 1.69614, 1.62558
Dipole moment mu (Debye): 3.2347
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 964.4747
Zero-point vibrational energy (Hartree): 0.122147
Internal energy at 0 K (Hartree): -437.854728
Internal energy at 298.15 K (Hartree): -437.84632
Enthalpy at 298.15 K (Hartree): -437.845376
Free energy at 298.15 K (Hartree): -437.887814
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1605.8996974941
Atomization energy at 298.15 K (kcal/mol): -1614.84421078
Atomization enthalpy at 298.15 K (kcal/mol): -1623.734130783
Atomization free energy at 298.15 K (kcal/mol): -1496.898874158