Molecule SMILES: NC(=O)OC1COC1=O
Rotational constants A, B, C (GHz): 3.5916, 0.96359, 0.88189
Dipole moment mu (Debye): 3.8569
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1288.3795
Zero-point vibrational energy (Hartree): 0.10047
Internal energy at 0 K (Hartree): -511.018412
Internal energy at 298.15 K (Hartree): -511.010006
Enthalpy at 298.15 K (Hartree): -511.009062
Free energy at 298.15 K (Hartree): -511.053071
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1435.6037950381
Atomization energy at 298.15 K (kcal/mol): -1442.771202836
Atomization enthalpy at 298.15 K (kcal/mol): -1450.475130829
Atomization free energy at 298.15 K (kcal/mol): -1340.4489577871