Molecule SMILES: CN(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 3.34735, 1.75377, 1.23716
Dipole moment mu (Debye): 6.4022
Isotropic polarizability alpha (Bohr^3): 59.17
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 949.266
Zero-point vibrational energy (Hartree): 0.118729
Internal energy at 0 K (Hartree): -433.180772
Internal energy at 298.15 K (Hartree): -433.172012
Enthalpy at 298.15 K (Hartree): -433.171068
Free energy at 298.15 K (Hartree): -433.214782
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1416.792330236
Atomization energy at 298.15 K (kcal/mol): -1424.625525083
Atomization enthalpy at 298.15 K (kcal/mol): -1432.92307659
Atomization free energy at 298.15 K (kcal/mol): -1316.882229783