Molecule SMILES: CN=CNC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.75176, 0.79869, 0.68666
Dipole moment mu (Debye): 1.0151
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1587.0699
Zero-point vibrational energy (Hartree): 0.123566
Internal energy at 0 K (Hartree): -471.268875
Internal energy at 298.15 K (Hartree): -471.259348
Enthalpy at 298.15 K (Hartree): -471.258404
Free energy at 298.15 K (Hartree): -471.303895
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1568.229704715
Atomization energy at 298.15 K (kcal/mol): -1576.470780412
Atomization enthalpy at 298.15 K (kcal/mol): -1585.360700415
Atomization free energy at 298.15 K (kcal/mol): -1459.826269947