Molecule SMILES: C1COC(=O)N1C(=O)N
Rotational constants A, B, C (GHz): 2.82098, 1.52695, 1.02392
Dipole moment mu (Debye): 7.2681
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1093.2937
Zero-point vibrational energy (Hartree): 0.114192
Internal energy at 0 K (Hartree): -491.162262
Internal energy at 298.15 K (Hartree): -491.154149
Enthalpy at 298.15 K (Hartree): -491.153205
Free energy at 298.15 K (Hartree): -491.195649
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1513.600026193
Atomization energy at 298.15 K (kcal/mol): -1521.839846872
Atomization enthalpy at 298.15 K (kcal/mol): -1530.13677087
Atomization free energy at 298.15 K (kcal/mol): -1410.909433361