Molecule SMILES: CC(=O)CNC(=O)NC
Rotational constants A, B, C (GHz): 4.5829, 0.71055, 0.64083
Dipole moment mu (Debye): 1.562
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1763.0519
Zero-point vibrational energy (Hartree): 0.156762
Internal energy at 0 K (Hartree): -456.406398
Internal energy at 298.15 K (Hartree): -456.395444
Enthalpy at 298.15 K (Hartree): -456.394499
Free energy at 298.15 K (Hartree): -456.444692
Heat capacity at 298.15 K (cal/mol K): 36.666
Atomization energy at 0 K (kcal/mol): -1802.788176352
Atomization energy at 298.15 K (kcal/mol): -1812.800082447
Atomization enthalpy at 298.15 K (kcal/mol): -1823.468362956
Atomization free energy at 298.15 K (kcal/mol): -1676.690870311