Molecule SMILES: OCC(=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.85222, 0.80335, 0.69218
Dipole moment mu (Debye): 4.1799
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1519.8379
Zero-point vibrational energy (Hartree): 0.097252
Internal energy at 0 K (Hartree): -510.97765
Internal energy at 298.15 K (Hartree): -510.968051
Enthalpy at 298.15 K (Hartree): -510.967107
Free energy at 298.15 K (Hartree): -511.013682
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1410.0252731801
Atomization energy at 298.15 K (kcal/mol): -1416.444062741
Atomization enthalpy at 298.15 K (kcal/mol): -1424.147990734
Atomization free energy at 298.15 K (kcal/mol): -1315.7320057861