Molecule SMILES: O=C1NC2COC1OC2
Rotational constants A, B, C (GHz): 2.65782, 1.74936, 1.7243
Dipole moment mu (Debye): 4.9505
Isotropic polarizability alpha (Bohr^3): 63.76
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 881.7403
Zero-point vibrational energy (Hartree): 0.127231
Internal energy at 0 K (Hartree): -475.052869
Internal energy at 298.15 K (Hartree): -475.045865
Enthalpy at 298.15 K (Hartree): -475.044921
Free energy at 298.15 K (Hartree): -475.084535
Heat capacity at 298.15 K (cal/mol K): 27.059
Atomization energy at 0 K (kcal/mol): -1593.5591055
Atomization energy at 298.15 K (kcal/mol): -1603.384013913
Atomization enthalpy at 298.15 K (kcal/mol): -1612.273933916
Atomization free energy at 298.15 K (kcal/mol): -1483.411195712