Molecule SMILES: CC(=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.28561, 1.73118, 1.14188
Dipole moment mu (Debye): 4.488
Isotropic polarizability alpha (Bohr^3): 57.34
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 962.48
Zero-point vibrational energy (Hartree): 0.092533
Internal energy at 0 K (Hartree): -435.796744
Internal energy at 298.15 K (Hartree): -435.788247
Enthalpy at 298.15 K (Hartree): -435.787303
Free energy at 298.15 K (Hartree): -435.832599
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1337.029033737
Atomization energy at 298.15 K (kcal/mol): -1343.2507854721
Atomization enthalpy at 298.15 K (kcal/mol): -1350.362344969
Atomization free energy at 298.15 K (kcal/mol): -1252.007839327