Molecule SMILES: CCN(C=O)C(=O)OC
Rotational constants A, B, C (GHz): 2.14756, 1.40146, 0.91312
Dipole moment mu (Debye): 1.6273
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1296.2932
Zero-point vibrational energy (Hartree): 0.145622
Internal energy at 0 K (Hartree): -476.282744
Internal energy at 298.15 K (Hartree): -476.272645
Enthalpy at 298.15 K (Hartree): -476.271701
Free energy at 298.15 K (Hartree): -476.318691
Heat capacity at 298.15 K (cal/mol K): 34.3
Atomization energy at 0 K (kcal/mol): -1737.465116961
Atomization energy at 298.15 K (kcal/mol): -1747.124990507
Atomization enthalpy at 298.15 K (kcal/mol): -1757.20090252
Atomization free energy at 298.15 K (kcal/mol): -1616.63261143