Molecule SMILES: COCCOC(=O)N
Rotational constants A, B, C (GHz): 5.53393, 0.87583, 0.79365
Dipole moment mu (Debye): 2.6367
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1424.5088
Zero-point vibrational energy (Hartree): 0.140591
Internal energy at 0 K (Hartree): -438.166812
Internal energy at 298.15 K (Hartree): -438.15742
Enthalpy at 298.15 K (Hartree): -438.156476
Free energy at 298.15 K (Hartree): -438.202632
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1568.5647945211
Atomization energy at 298.15 K (kcal/mol): -1577.779136677
Atomization enthalpy at 298.15 K (kcal/mol): -1587.262680194
Atomization free energy at 298.15 K (kcal/mol): -1456.779713752