Molecule SMILES: CN=C(C=O)NC(=O)N
Rotational constants A, B, C (GHz): 3.22848, 1.0553, 0.81885
Dipole moment mu (Debye): 4.9392
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1357.2257
Zero-point vibrational energy (Hartree): 0.122709
Internal energy at 0 K (Hartree): -471.247504
Internal energy at 298.15 K (Hartree): -471.237849
Enthalpy at 298.15 K (Hartree): -471.236905
Free energy at 298.15 K (Hartree): -471.28258
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1554.819209876
Atomization energy at 298.15 K (kcal/mol): -1562.979964421
Atomization enthalpy at 298.15 K (kcal/mol): -1571.869884424
Atomization free energy at 298.15 K (kcal/mol): -1446.450915612