Molecule SMILES: COC(=O)NC(=O)CN
Rotational constants A, B, C (GHz): 5.26126, 0.73638, 0.65339
Dipole moment mu (Debye): 3.9659
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1677.4095
Zero-point vibrational energy (Hartree): 0.134545
Internal energy at 0 K (Hartree): -492.339392
Internal energy at 298.15 K (Hartree): -492.328925
Enthalpy at 298.15 K (Hartree): -492.327981
Free energy at 298.15 K (Hartree): -492.376921
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1624.408075449
Atomization energy at 298.15 K (kcal/mol): -1632.9478454301
Atomization enthalpy at 298.15 K (kcal/mol): -1642.4307614381
Atomization free energy at 298.15 K (kcal/mol): -1510.945663123