Molecule SMILES: CNC(=O)NCC(=O)N
Rotational constants A, B, C (GHz): 4.04712, 0.83045, 0.76584
Dipole moment mu (Debye): 4.3927
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1506.9881
Zero-point vibrational energy (Hartree): 0.147659
Internal energy at 0 K (Hartree): -472.478061
Internal energy at 298.15 K (Hartree): -472.467777
Enthalpy at 298.15 K (Hartree): -472.466833
Free energy at 298.15 K (Hartree): -472.514486
Heat capacity at 298.15 K (cal/mol K): 35.798
Atomization energy at 0 K (kcal/mol): -1699.1531824751
Atomization energy at 298.15 K (kcal/mol): -1708.6963393471
Atomization enthalpy at 298.15 K (kcal/mol): -1718.77225136
Atomization free energy at 298.15 K (kcal/mol): -1578.26043608