Molecule SMILES: CCNC(=O)NC(=O)N
Rotational constants A, B, C (GHz): 4.72902, 0.71442, 0.64271
Dipole moment mu (Debye): 5.9997
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1739.031
Zero-point vibrational energy (Hartree): 0.14703
Internal energy at 0 K (Hartree): -472.479836
Internal energy at 298.15 K (Hartree): -472.469494
Enthalpy at 298.15 K (Hartree): -472.46855
Free energy at 298.15 K (Hartree): -472.516719
Heat capacity at 298.15 K (cal/mol K): 36.049
Atomization energy at 0 K (kcal/mol): -1700.26701095
Atomization energy at 298.15 K (kcal/mol): -1709.7737723
Atomization enthalpy at 298.15 K (kcal/mol): -1719.849684313
Atomization free energy at 298.15 K (kcal/mol): -1579.6616636771