Molecule SMILES: COC(=O)COC(=O)N
Rotational constants A, B, C (GHz): 4.25642, 0.84932, 0.83702
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1416.8953
Zero-point vibrational energy (Hartree): 0.122568
Internal energy at 0 K (Hartree): -512.231687
Internal energy at 298.15 K (Hartree): -512.221887
Enthalpy at 298.15 K (Hartree): -512.220942
Free energy at 298.15 K (Hartree): -512.267974
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1569.0931570991
Atomization energy at 298.15 K (kcal/mol): -1577.1629228391
Atomization enthalpy at 298.15 K (kcal/mol): -1586.0522153331
Atomization free energy at 298.15 K (kcal/mol): -1461.5889427281