Molecule SMILES: C1COC(=O)NC(=O)N1
Rotational constants A, B, C (GHz): 2.38014, 1.69949, 1.04096
Dipole moment mu (Debye): 5.1055
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1075.9899
Zero-point vibrational energy (Hartree): 0.115526
Internal energy at 0 K (Hartree): -491.161798
Internal energy at 298.15 K (Hartree): -491.154085
Enthalpy at 298.15 K (Hartree): -491.153141
Free energy at 298.15 K (Hartree): -491.194814
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1513.308862017
Atomization energy at 298.15 K (kcal/mol): -1521.799686296
Atomization enthalpy at 298.15 K (kcal/mol): -1530.096610294
Atomization free energy at 298.15 K (kcal/mol): -1410.385463346