Molecule SMILES: CC(=O)NC(=O)CO
Rotational constants A, B, C (GHz): 5.36555, 1.05907, 0.8944
Dipole moment mu (Debye): 7.0659
Isotropic polarizability alpha (Bohr^3): 60.37
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1234.1749
Zero-point vibrational energy (Hartree): 0.115626
Internal energy at 0 K (Hartree): -436.980345
Internal energy at 298.15 K (Hartree): -436.970881
Enthalpy at 298.15 K (Hartree): -436.969936
Free energy at 298.15 K (Hartree): -437.016319
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1451.897693732
Atomization energy at 298.15 K (kcal/mol): -1459.2897497521
Atomization enthalpy at 298.15 K (kcal/mol): -1467.5866737501
Atomization free energy at 298.15 K (kcal/mol): -1353.580211121