Molecule SMILES: C(=O)C(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.66068, 0.99141, 0.78013
Dipole moment mu (Debye): 4.414
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.1376
HOMO-LUMO gap (Hartree): 0.1161
Electronic spatial extent r2 (Bohr^2): 1328.8425
Zero-point vibrational energy (Hartree): 0.087309
Internal energy at 0 K (Hartree): -489.911616
Internal energy at 298.15 K (Hartree): -489.902818
Enthalpy at 298.15 K (Hartree): -489.901874
Free energy at 298.15 K (Hartree): -489.946455
Heat capacity at 298.15 K (cal/mol K): 29.533
Atomization energy at 0 K (kcal/mol): -1356.660025293
Atomization energy at 298.15 K (kcal/mol): -1362.692896819
Atomization enthalpy at 298.15 K (kcal/mol): -1369.803828807
Atomization free energy at 298.15 K (kcal/mol): -1268.251537301