Molecule SMILES: CNC(=O)C(=O)NC
Rotational constants A, B, C (GHz): 4.98298, 1.20249, 0.98071
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 65.02
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1177.6819
Zero-point vibrational energy (Hartree): 0.130404
Internal energy at 0 K (Hartree): -417.131003
Internal energy at 298.15 K (Hartree): -417.121791
Enthalpy at 298.15 K (Hartree): -417.120847
Free energy at 298.15 K (Hartree): -417.165579
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1534.1660061591
Atomization energy at 298.15 K (kcal/mol): -1542.604747191
Atomization enthalpy at 298.15 K (kcal/mol): -1551.495294703
Atomization free energy at 298.15 K (kcal/mol): -1428.233701833