Molecule SMILES: COC(=O)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.04582, 1.09457, 0.96676
Dipole moment mu (Debye): 2.2587
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0835
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1237.4088
Zero-point vibrational energy (Hartree): 0.098131
Internal energy at 0 K (Hartree): -511.020856
Internal energy at 298.15 K (Hartree): -511.011046
Enthalpy at 298.15 K (Hartree): -511.010102
Free energy at 298.15 K (Hartree): -511.057119
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1437.1374270341
Atomization energy at 298.15 K (kcal/mol): -1443.423812196
Atomization enthalpy at 298.15 K (kcal/mol): -1451.127740189
Atomization free energy at 298.15 K (kcal/mol): -1342.989114219