Molecule SMILES: CC12NC(C1C=O)C2=O
Rotational constants A, B, C (GHz): 2.96779, 1.23456, 1.08566
Dipole moment mu (Debye): 2.0266
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1133.0407
Zero-point vibrational energy (Hartree): 0.122754
Internal energy at 0 K (Hartree): -437.840582
Internal energy at 298.15 K (Hartree): -437.832183
Enthalpy at 298.15 K (Hartree): -437.831238
Free energy at 298.15 K (Hartree): -437.873956
Heat capacity at 298.15 K (cal/mol K): 30.484
Atomization energy at 0 K (kcal/mol): -1597.02295518
Atomization energy at 298.15 K (kcal/mol): -1605.973116047
Atomization enthalpy at 298.15 K (kcal/mol): -1614.862408541
Atomization free energy at 298.15 K (kcal/mol): -1488.2028544361