Molecule SMILES: CNC(=O)NC(=O)NC
Rotational constants A, B, C (GHz): 4.078, 0.84679, 0.70745
Dipole moment mu (Debye): 3.3869
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1583.2866
Zero-point vibrational energy (Hartree): 0.146936
Internal energy at 0 K (Hartree): -472.491327
Internal energy at 298.15 K (Hartree): -472.480531
Enthalpy at 298.15 K (Hartree): -472.479587
Free energy at 298.15 K (Hartree): -472.529742
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1707.477716869
Atomization energy at 298.15 K (kcal/mol): -1716.699589133
Atomization enthalpy at 298.15 K (kcal/mol): -1726.775501146
Atomization free energy at 298.15 K (kcal/mol): -1587.833713384