Molecule SMILES: COCC(=O)C(=O)N
Rotational constants A, B, C (GHz): 4.7895, 1.11783, 0.91668
Dipole moment mu (Debye): 0.6168
Isotropic polarizability alpha (Bohr^3): 59.59
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1212.1309
Zero-point vibrational energy (Hartree): 0.116251
Internal energy at 0 K (Hartree): -436.966795
Internal energy at 298.15 K (Hartree): -436.957737
Enthalpy at 298.15 K (Hartree): -436.956793
Free energy at 298.15 K (Hartree): -437.001235
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1443.3949467821
Atomization energy at 298.15 K (kcal/mol): -1451.041771456
Atomization enthalpy at 298.15 K (kcal/mol): -1459.339322963
Atomization free energy at 298.15 K (kcal/mol): -1344.114865365