Molecule SMILES: C(CO)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.71215, 1.05547, 0.87149
Dipole moment mu (Debye): 2.3817
Isotropic polarizability alpha (Bohr^3): 58.4
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0642
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1241.1185
Zero-point vibrational energy (Hartree): 0.116681
Internal energy at 0 K (Hartree): -436.979656
Internal energy at 298.15 K (Hartree): -436.970537
Enthalpy at 298.15 K (Hartree): -436.969593
Free energy at 298.15 K (Hartree): -437.014333
Heat capacity at 298.15 K (cal/mol K): 31.246
Atomization energy at 0 K (kcal/mol): -1451.465340031
Atomization energy at 298.15 K (kcal/mol): -1459.073886656
Atomization enthalpy at 298.15 K (kcal/mol): -1467.371438163
Atomization free energy at 298.15 K (kcal/mol): -1352.333978247