Molecule SMILES: CNC(=O)NC(=O)CN
Rotational constants A, B, C (GHz): 3.99043, 0.82224, 0.69004
Dipole moment mu (Debye): 1.2452
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1605.5631
Zero-point vibrational energy (Hartree): 0.147576
Internal energy at 0 K (Hartree): -472.475584
Internal energy at 298.15 K (Hartree): -472.465105
Enthalpy at 298.15 K (Hartree): -472.46416
Free energy at 298.15 K (Hartree): -472.513526
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1697.598842682
Atomization energy at 298.15 K (kcal/mol): -1707.019635299
Atomization enthalpy at 298.15 K (kcal/mol): -1717.094919803
Atomization free energy at 298.15 K (kcal/mol): -1577.65802744