Molecule SMILES: c1c(ocn1)OC(=O)N
Rotational constants A, B, C (GHz): 5.08121, 1.02848, 0.98939
Dipole moment mu (Debye): 4.0555
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1164.7839
Zero-point vibrational energy (Hartree): 0.089364
Internal energy at 0 K (Hartree): -489.944302
Internal energy at 298.15 K (Hartree): -489.936081
Enthalpy at 298.15 K (Hartree): -489.935137
Free energy at 298.15 K (Hartree): -489.980128
Heat capacity at 298.15 K (cal/mol K): 27.717
Atomization energy at 0 K (kcal/mol): -1377.170784467
Atomization energy at 298.15 K (kcal/mol): -1383.565728686
Atomization enthalpy at 298.15 K (kcal/mol): -1390.676660674
Atomization free energy at 298.15 K (kcal/mol): -1289.381647858