Molecule SMILES: C(CO)N=COC(=O)N
Rotational constants A, B, C (GHz): 5.28482, 0.59105, 0.54825
Dipole moment mu (Debye): 3.3102
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1943.0432
Zero-point vibrational energy (Hartree): 0.134193
Internal energy at 0 K (Hartree): -492.319996
Internal energy at 298.15 K (Hartree): -492.309835
Enthalpy at 298.15 K (Hartree): -492.308891
Free energy at 298.15 K (Hartree): -492.356795
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1612.236910885
Atomization energy at 298.15 K (kcal/mol): -1620.96869862
Atomization enthalpy at 298.15 K (kcal/mol): -1630.451614628
Atomization free energy at 298.15 K (kcal/mol): -1498.316416989