Molecule SMILES: C(COC=O)NC(=O)N
Rotational constants A, B, C (GHz): 2.5154, 0.9858, 0.82039
Dipole moment mu (Debye): 2.6369
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1399.8069
Zero-point vibrational energy (Hartree): 0.135324
Internal energy at 0 K (Hartree): -492.341692
Internal energy at 298.15 K (Hartree): -492.331886
Enthalpy at 298.15 K (Hartree): -492.330942
Free energy at 298.15 K (Hartree): -492.378038
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1625.851346149
Atomization energy at 298.15 K (kcal/mol): -1634.805899579
Atomization enthalpy at 298.15 K (kcal/mol): -1644.288815587
Atomization free energy at 298.15 K (kcal/mol): -1511.646590676