Molecule SMILES: C(C=O)N=COC(=O)N
Rotational constants A, B, C (GHz): 6.29932, 0.55504, 0.53357
Dipole moment mu (Debye): 4.5137
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1954.0548
Zero-point vibrational energy (Hartree): 0.109132
Internal energy at 0 K (Hartree): -491.128729
Internal energy at 298.15 K (Hartree): -491.118639
Enthalpy at 298.15 K (Hartree): -491.117695
Free energy at 298.15 K (Hartree): -491.166484
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1492.557766896
Atomization energy at 298.15 K (kcal/mol): -1499.557002282
Atomization enthalpy at 298.15 K (kcal/mol): -1507.85392628
Atomization free energy at 298.15 K (kcal/mol): -1392.608133376