Molecule SMILES: C(CC(=O)N)C(=O)CO
Rotational constants A, B, C (GHz): 5.09657, 0.61482, 0.57326
Dipole moment mu (Debye): 2.81
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1869.6629
Zero-point vibrational energy (Hartree): 0.144275
Internal energy at 0 K (Hartree): -476.265897
Internal energy at 298.15 K (Hartree): -476.255181
Enthalpy at 298.15 K (Hartree): -476.254236
Free energy at 298.15 K (Hartree): -476.303723
Heat capacity at 298.15 K (cal/mol K): 36.404
Atomization energy at 0 K (kcal/mol): -1726.893472838
Atomization energy at 298.15 K (kcal/mol): -1736.1661733311
Atomization enthalpy at 298.15 K (kcal/mol): -1746.241457835
Atomization free energy at 298.15 K (kcal/mol): -1607.240056718