Molecule SMILES: COC(=O)NC(=O)CO
Rotational constants A, B, C (GHz): 5.4334, 0.74053, 0.65708
Dipole moment mu (Debye): 4.8831
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1636.4375
Zero-point vibrational energy (Hartree): 0.122141
Internal energy at 0 K (Hartree): -512.219235
Internal energy at 298.15 K (Hartree): -512.209348
Enthalpy at 298.15 K (Hartree): -512.208404
Free energy at 298.15 K (Hartree): -512.255395
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1561.2794150311
Atomization energy at 298.15 K (kcal/mol): -1569.2945874881
Atomization enthalpy at 298.15 K (kcal/mol): -1578.184507491
Atomization free energy at 298.15 K (kcal/mol): -1453.6955070171