Molecule SMILES: CNC(=O)COC(=O)N
Rotational constants A, B, C (GHz): 3.87717, 0.8636, 0.85566
Dipole moment mu (Debye): 1.861
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1422.888
Zero-point vibrational energy (Hartree): 0.134964
Internal energy at 0 K (Hartree): -492.354013
Internal energy at 298.15 K (Hartree): -492.343862
Enthalpy at 298.15 K (Hartree): -492.342918
Free energy at 298.15 K (Hartree): -492.391242
Heat capacity at 298.15 K (cal/mol K): 34.607
Atomization energy at 0 K (kcal/mol): -1633.5828845381
Atomization energy at 298.15 K (kcal/mol): -1642.320947363
Atomization enthalpy at 298.15 K (kcal/mol): -1651.803863371
Atomization free energy at 298.15 K (kcal/mol): -1519.932219512