Molecule SMILES: CCNC(=O)NC(=O)C
Rotational constants A, B, C (GHz): 4.50959, 0.71491, 0.63347
Dipole moment mu (Debye): 6.2912
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1787.3455
Zero-point vibrational energy (Hartree): 0.157014
Internal energy at 0 K (Hartree): -456.416856
Internal energy at 298.15 K (Hartree): -456.405985
Enthalpy at 298.15 K (Hartree): -456.405041
Free energy at 298.15 K (Hartree): -456.455326
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1809.350665474
Atomization energy at 298.15 K (kcal/mol): -1819.414654816
Atomization enthalpy at 298.15 K (kcal/mol): -1830.083562834
Atomization free energy at 298.15 K (kcal/mol): -1683.363801017