Molecule SMILES: CNC(=O)NCC=O
Rotational constants A, B, C (GHz): 7.73288, 0.81439, 0.7721
Dipole moment mu (Debye): 4.51
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1430.2377
Zero-point vibrational energy (Hartree): 0.128603
Internal energy at 0 K (Hartree): -417.100446
Internal energy at 298.15 K (Hartree): -417.090943
Enthalpy at 298.15 K (Hartree): -417.089999
Free energy at 298.15 K (Hartree): -417.136042
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1514.991213646
Atomization energy at 298.15 K (kcal/mol): -1523.247349559
Atomization enthalpy at 298.15 K (kcal/mol): -1532.137897071
Atomization free energy at 298.15 K (kcal/mol): -1409.6989685